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NCID-ZINC00643293

 MMsINC code: MMs02217797
Type: Neutral
Formula: C17H17N5O4
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
InChI:   InChI=1/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.354 g/mol  logS: -3.6161  SlogP: 0.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243656  Sterimol/B1: 2.93927  Sterimol/B2: 3.20606  Sterimol/B3: 3.62998
  Sterimol/B4: 6.81682  Sterimol/L: 18.7273 
 
 Surface and Volume Properties
  Accessible surface: 605.105  Positive charged surface: 416.491  Negative charged surface: 188.614  Volume: 315.875
  Hydrophobic surface: 375.147  Hydrophilic surface: 229.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.