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CHEMBLOCK-ZINC00612652

 MMsINC code: MMs00505646
Type: Neutral
Formula: C9H14N7+
SMILES:   [nH+]1ccn(CCc2nc(nc(n2)N)N)c1C
InChI:   InChI=1/C9H13N7/c1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7/h3,5H,2,4H2,1H3,(H4,10,11,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-63.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.26 g/mol  logS: -1.22276  SlogP: -0.53091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321105  Sterimol/B1: 2.60279  Sterimol/B2: 2.86561  Sterimol/B3: 2.90422
  Sterimol/B4: 6.1064  Sterimol/L: 13.6065 
 
 Surface and Volume Properties
  Accessible surface: 447.98  Positive charged surface: 367.034  Negative charged surface: 80.9465  Volume: 211.5
  Hydrophobic surface: 158.461  Hydrophilic surface: 289.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00505647
CHEMBLOCK-ZINC00612652