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NCID-ZINC01559448

MMsINC code: MMs02222208

Type: Neutral
Formula: C7H17N3O
SMILES:   O=C(NC(C)C)CCNNC
InChI:   InChI=1/C7H17N3O/c1-6(2)10-7(11)4-5-9-8-3/h6,8-9H,4-5H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.233 g/mol  logS: 0.41789  SlogP: -0.3749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457578  Sterimol/B1: 2.26086  Sterimol/B2: 2.51638  Sterimol/B3: 3.3681
  Sterimol/B4: 4.61364  Sterimol/L: 14.38 
 
 Surface and Volume Properties
  Accessible surface: 411.5  Positive charged surface: 333.379  Negative charged surface: 78.1211  Volume: 174.75
  Hydrophobic surface: 280.161  Hydrophilic surface: 131.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.