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NANOSIN-ZINC00048043

 MMsINC code: MMs02189886
Type: Neutral
Formula: C14H16N5+
SMILES:   [nH+]1c2ncnc(NC(Cc3ccccc3)C)c2[nH]c1
InChI:   InChI=1/C14H15N5/c1-10(7-11-5-3-2-4-6-11)19-14-12-13(16-8-15-12)17-9-18-14/h2-6,8-10H,7H2,1H3,(H2,15,16,17,18,19)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.317 g/mol  logS: -3.71185  SlogP: 1.81507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239695  Sterimol/B1: 2.24971  Sterimol/B2: 2.77348  Sterimol/B3: 5.19624
  Sterimol/B4: 7.93925  Sterimol/L: 12.0195 
 
 Surface and Volume Properties
  Accessible surface: 495.471  Positive charged surface: 366.257  Negative charged surface: 129.214  Volume: 255
  Hydrophobic surface: 306.797  Hydrophilic surface: 188.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs02189887
NANOSIN-ZINC00048043