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PUBCHEM-ZINC06622437

 MMsINC code: MMs03826351
Type: Tautomer
Formula: C11H17N5O3
SMILES:   O=C1N(CCO)C(=NC1Cc1[nH]cnc1)C(N)CO
InChI:   InChI=1/C11H17N5O3/c12-8(5-18)10-15-9(3-7-4-13-6-14-7)11(19)16(10)1-2-17/h4,6,8-9,17-18H,1-3,5,12H2,(H,13,14)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.289 g/mol  logS: -0.16083  SlogP: -2.12663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157131  Sterimol/B1: 2.58713  Sterimol/B2: 4.27513  Sterimol/B3: 4.39003
  Sterimol/B4: 5.67785  Sterimol/L: 12.4507 
 
 Surface and Volume Properties
  Accessible surface: 486.679  Positive charged surface: 387.701  Negative charged surface: 98.9781  Volume: 245
  Hydrophobic surface: 262.646  Hydrophilic surface: 224.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03826350
PUBCHEM-ZINC06622437