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NCID-ZINC01693048

 MMsINC code: MMs02324657
Type: Neutral
Formula: C12H20N5+
SMILES:   [NH2+]=C(N\N=C\c1ccc(N(CC)CC)cc1)N
InChI:   InChI=1/C12H19N5/c1-3-17(4-2)11-7-5-10(6-8-11)9-15-16-12(13)14/h5-9H,3-4H2,1-2H3,(H4,13,14,16)/p+1/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.01962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -2.47566  SlogP: -0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274677  Sterimol/B1: 3.06501  Sterimol/B2: 3.10888  Sterimol/B3: 4.48379
  Sterimol/B4: 4.59201  Sterimol/L: 15.7922 
 
 Surface and Volume Properties
  Accessible surface: 505.049  Positive charged surface: 378.634  Negative charged surface: 126.415  Volume: 250.125
  Hydrophobic surface: 270.851  Hydrophilic surface: 234.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02324658
NCID-ZINC01693048