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PUBCHEM-ZINC04823957

 MMsINC code: MMs03175596
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc(nc2N)C)nc1
InChI:   InChI=1/C11H15N5O4/c1-4-14-9(12)6-10(15-4)13-3-16(6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.95497  SlogP: -1.57608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719197  Sterimol/B1: 3.02508  Sterimol/B2: 3.54042  Sterimol/B3: 3.6178
  Sterimol/B4: 4.65519  Sterimol/L: 14.2583 
 
 Surface and Volume Properties
  Accessible surface: 468.136  Positive charged surface: 336.952  Negative charged surface: 131.184  Volume: 239.125
  Hydrophobic surface: 203.313  Hydrophilic surface: 264.823
 
 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


MMs03175597
PUBCHEM-ZINC04823957