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NCID-ZINC01649187

 MMsINC code: MMs02289261
Type: Neutral
Formula: C10H16N4O2
SMILES:   O=C1N=C(N)C=CN1CC(=O)N(CC)CC
InChI:   InChI=1/C10H16N4O2/c1-3-13(4-2)9(15)7-14-6-5-8(11)12-10(14)16/h5-6H,3-4,7H2,1-2H3,(H2,11,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.264 g/mol  logS: -1.22882  SlogP: 0.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923715  Sterimol/B1: 2.16402  Sterimol/B2: 3.22341  Sterimol/B3: 3.45391
  Sterimol/B4: 6.69083  Sterimol/L: 12.7594 
 
 Surface and Volume Properties
  Accessible surface: 441.042  Positive charged surface: 296.494  Negative charged surface: 144.548  Volume: 216
  Hydrophobic surface: 237.63  Hydrophilic surface: 203.412
 
 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.