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NCID-ZINC03871209

 MMsINC code: MMs02381399
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.03826  SlogP: -1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613731  Sterimol/B1: 2.86521  Sterimol/B2: 3.22944  Sterimol/B3: 3.88456
  Sterimol/B4: 5.32915  Sterimol/L: 14.1171 
 
 Surface and Volume Properties
  Accessible surface: 480.379  Positive charged surface: 397.462  Negative charged surface: 82.9172  Volume: 241.625
  Hydrophobic surface: 235.621  Hydrophilic surface: 244.758
 
 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.