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NCID-ZINC01696303

 MMsINC code: MMs02327077
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1N(C)C(=O)N(C=C1NCCCC)C
InChI:   InChI=1/C10H17N3O2/c1-4-5-6-11-8-7-12(2)10(15)13(3)9(8)14/h7,11H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -1.07776  SlogP: 0.7413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248979  Sterimol/B1: 2.37651  Sterimol/B2: 2.51268  Sterimol/B3: 4.15027
  Sterimol/B4: 4.86562  Sterimol/L: 14.2572 
 
 Surface and Volume Properties
  Accessible surface: 446.361  Positive charged surface: 361.031  Negative charged surface: 85.3296  Volume: 212.75
  Hydrophobic surface: 346.795  Hydrophilic surface: 99.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.