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ENAMINE-ZINC04135525

 MMsINC code: MMs01531448
Type: Neutral
Formula: C16H18N7+
SMILES:   [nH+]1ccn(c1)-c1nnc(N\N=C\c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C16H17N7/c1-22(2)14-5-3-13(4-6-14)11-18-19-15-7-8-16(21-20-15)23-10-9-17-12-23/h3-12H,1-2H3,(H,19,20)/p+1/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.369 g/mol  logS: -2.58922  SlogP: 1.5934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00259294  Sterimol/B1: 2.38  Sterimol/B2: 2.38275  Sterimol/B3: 4.53722
  Sterimol/B4: 4.59015  Sterimol/L: 20.4757 
 
 Surface and Volume Properties
  Accessible surface: 594.147  Positive charged surface: 457.83  Negative charged surface: 136.317  Volume: 307.875
  Hydrophobic surface: 392.029  Hydrophilic surface: 202.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01531449
ENAMINE-ZINC04135525