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APOLLO-ZINC02529846

 MMsINC code: MMs00052955
Type: Ionized
Formula: C9H17N4+
SMILES:   [NH2+]1CCN(CC1)CCn1ccnc1
InChI:   InChI=1/C9H16N4/c1-4-12(5-2-10-1)7-8-13-6-3-11-9-13/h3,6,9-10H,1-2,4-5,7-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: 0.32761  SlogP: -0.9715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762761  Sterimol/B1: 2.97615  Sterimol/B2: 3.18923  Sterimol/B3: 3.25965
  Sterimol/B4: 4.12896  Sterimol/L: 13.3256 
 
 Surface and Volume Properties
  Accessible surface: 408.531  Positive charged surface: 364.905  Negative charged surface: 43.6269  Volume: 194.75
  Hydrophobic surface: 308.885  Hydrophilic surface: 99.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00052953
APOLLO-ZINC02529846