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PUBCHEM-ZINC05163072

 MMsINC code: MMs03218624
Type: Neutral
Formula: C12H15N5O3
SMILES:   O1C2n3c(nc4c3ncnc4N)CCC2C(O)C1CO
InChI:   InChI=1/C12H15N5O3/c13-10-8-11(15-4-14-10)17-7(16-8)2-1-5-9(19)6(3-18)20-12(5)17/h4-6,9,12,18-19H,1-3H2,(H2,13,14,15)/t5-,6+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -1.45901  SlogP: -0.68303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128518  Sterimol/B1: 2.50122  Sterimol/B2: 3.11942  Sterimol/B3: 4.55772
  Sterimol/B4: 7.03288  Sterimol/L: 13.4174 
 
 Surface and Volume Properties
  Accessible surface: 471.594  Positive charged surface: 371.981  Negative charged surface: 99.6126  Volume: 239.5
  Hydrophobic surface: 206.633  Hydrophilic surface: 264.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.