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CHEMDIV-ZINC00213834

 MMsINC code: MMs00841258
Type: Neutral
Formula: C9H12N5+
SMILES:   [nH+]1c2ncnc(N3CCCC3)c2[nH]c1
InChI:   InChI=1/C9H11N5/c1-2-4-14(3-1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.23 g/mol  logS: -2.2386  SlogP: 0.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425157  Sterimol/B1: 2.44722  Sterimol/B2: 2.81931  Sterimol/B3: 2.98812
  Sterimol/B4: 6.79793  Sterimol/L: 11.6742 
 
 Surface and Volume Properties
  Accessible surface: 384.146  Positive charged surface: 333.917  Negative charged surface: 50.229  Volume: 183.125
  Hydrophobic surface: 210.615  Hydrophilic surface: 173.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00841259
CHEMDIV-ZINC00213834