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NCID-ZINC04683141

 MMsINC code: MMs02392799
Type: Neutral
Formula: C10H17N6+
SMILES:   [nH+]1c2nc(nc(NCCCC)c2[nH]c1)NC
InChI:   InChI=1/C10H16N6/c1-3-4-5-12-8-7-9(14-6-13-7)16-10(11-2)15-8/h6H,3-5H2,1-2H3,(H3,11,12,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.288 g/mol  logS: -2.99767  SlogP: 1.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019624  Sterimol/B1: 2.37699  Sterimol/B2: 2.37738  Sterimol/B3: 5.27426
  Sterimol/B4: 6.06366  Sterimol/L: 13.8551 
 
 Surface and Volume Properties
  Accessible surface: 478.952  Positive charged surface: 426.723  Negative charged surface: 52.2291  Volume: 223.125
  Hydrophobic surface: 272.27  Hydrophilic surface: 206.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02392800
NCID-ZINC04683141