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ENAMINE-ZINC04134623

 MMsINC code: MMs01531415
Type: Neutral
Formula: C12H19N5O2
SMILES:   OCCN1CCN(CC1)CNC(=O)c1nccnc1
InChI:   InChI=1/C12H19N5O2/c18-8-7-16-3-5-17(6-4-16)10-15-12(19)11-9-13-1-2-14-11/h1-2,9,18H,3-8,10H2,(H,15,19)

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Potential Energy
Epot(MMFF94)=79.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.317 g/mol  logS: 1.38477  SlogP: -1.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766507  Sterimol/B1: 2.81936  Sterimol/B2: 2.92148  Sterimol/B3: 4.50395
  Sterimol/B4: 5.50582  Sterimol/L: 16.0912 
 
 Surface and Volume Properties
  Accessible surface: 509.49  Positive charged surface: 443.547  Negative charged surface: 65.9428  Volume: 254.125
  Hydrophobic surface: 374.618  Hydrophilic surface: 134.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01531416
ENAMINE-ZINC04134623