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APOLLO-ZINC00106329

MMsINC code: MMs00042776

Type: Neutral
Formula: C7H15N3O
SMILES:   O=C(N(C)C)N1CCNCC1
InChI:   InChI=1/C7H15N3O/c1-9(2)7(11)10-5-3-8-4-6-10/h8H,3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: 0.69187  SlogP: -0.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12984  Sterimol/B1: 2.83431  Sterimol/B2: 3.17123  Sterimol/B3: 3.59593
  Sterimol/B4: 4.56422  Sterimol/L: 10.3714 
 
 Surface and Volume Properties
  Accessible surface: 349.218  Positive charged surface: 316.628  Negative charged surface: 32.5903  Volume: 158.875
  Hydrophobic surface: 288.549  Hydrophilic surface: 60.669
 
 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


MMs00042777
APOLLO-ZINC00106329