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NCID-ZINC05215327

 MMsINC code: MMs02449515
Type: Neutral
Formula: C13H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCC#C)c2nc1
InChI:   InChI=1/C13H15N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h1,5-7,9-10,13,19-21H,3-4H2,(H,14,15,16)/t7-,9+,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.294 g/mol  logS: -1.95691  SlogP: -1.42159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535251  Sterimol/B1: 2.31065  Sterimol/B2: 2.74405  Sterimol/B3: 3.92342
  Sterimol/B4: 7.2489  Sterimol/L: 15.7539 
 
 Surface and Volume Properties
  Accessible surface: 533.381  Positive charged surface: 367.942  Negative charged surface: 165.438  Volume: 267.5
  Hydrophobic surface: 264.795  Hydrophilic surface: 268.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.