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MAYBRIDGE-ZINC03118440

 MMsINC code: MMs02160283
Type: Neutral
Formula: C9H13N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)NCCO)C
InChI:   InChI=1/C9H13N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.235 g/mol  logS: -0.98998  SlogP: -0.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229676  Sterimol/B1: 1.969  Sterimol/B2: 2.51795  Sterimol/B3: 2.83841
  Sterimol/B4: 7.15321  Sterimol/L: 13.915 
 
 Surface and Volume Properties
  Accessible surface: 441.686  Positive charged surface: 353.394  Negative charged surface: 88.292  Volume: 209.125
  Hydrophobic surface: 236.674  Hydrophilic surface: 205.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.