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PUBCHEM-ZINC06238364

 MMsINC code: MMs03629814
Type: Neutral
Formula: C9H14N6O2
SMILES:   O=C1NC(=Nc2n(cnc12)CCNCCO)N
InChI:   InChI=1/C9H14N6O2/c10-9-13-7-6(8(17)14-9)12-5-15(7)3-1-11-2-4-16/h5,11,16H,1-4H2,(H3,10,13,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.251 g/mol  logS: -0.66547  SlogP: -1.579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503922  Sterimol/B1: 2.38541  Sterimol/B2: 2.99952  Sterimol/B3: 3.20122
  Sterimol/B4: 7.32961  Sterimol/L: 13.9876 
 
 Surface and Volume Properties
  Accessible surface: 463.667  Positive charged surface: 361.35  Negative charged surface: 102.317  Volume: 214.125
  Hydrophobic surface: 212.775  Hydrophilic surface: 250.892
 
 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


MMs03629815
PUBCHEM-ZINC06238364