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PUBCHEM-ZINC05594716

 MMsINC code: MMs03317885
Type: Neutral
Formula: C11H13N5O3
SMILES:   OC1C(O)(C=CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C11H13N5O3/c12-9-7-10(14-4-13-9)16(5-15-7)6-1-2-11(19,3-17)8(6)18/h1-2,4-6,8,17-19H,3H2,(H2,12,13,14)/t6-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.257 g/mol  logS: -1.44513  SlogP: -1.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205048  Sterimol/B1: 2.61221  Sterimol/B2: 3.06057  Sterimol/B3: 5.00631
  Sterimol/B4: 6.29242  Sterimol/L: 12.2375 
 
 Surface and Volume Properties
  Accessible surface: 437.878  Positive charged surface: 334.476  Negative charged surface: 103.402  Volume: 228.25
  Hydrophobic surface: 151.938  Hydrophilic surface: 285.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.