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PUBCHEM-ZINC01592952

 MMsINC code: MMs02815694
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)N)CCCC
InChI:   InChI=1/C11H17N5O2/c1-4-5-6-16-8-7(14(2)10(12)13-8)9(17)15(3)11(16)18/h4-6H2,1-3H3,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -2.05515  SlogP: 1.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707636  Sterimol/B1: 2.08679  Sterimol/B2: 4.10794  Sterimol/B3: 4.59384
  Sterimol/B4: 6.61529  Sterimol/L: 13.368 
 
 Surface and Volume Properties
  Accessible surface: 473.166  Positive charged surface: 376.866  Negative charged surface: 96.2996  Volume: 236.125
  Hydrophobic surface: 293.68  Hydrophilic surface: 179.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.