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IBS-ZINC05209087

 MMsINC code: MMs01931061
Type: Neutral
Formula: C17H19N6+
SMILES:   [nH+]1ccn(c1)C=1n2nc3nc(cc(c3c2N=C(C=1)CCC)C)C
InChI:   InChI=1/C17H18N6/c1-4-5-13-9-14(22-7-6-18-10-22)23-17(20-13)15-11(2)8-12(3)19-16(15)21-23/h6-10H,4-5H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.381 g/mol  logS: -4.86344  SlogP: 2.71393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350695  Sterimol/B1: 2.33041  Sterimol/B2: 2.46518  Sterimol/B3: 3.34801
  Sterimol/B4: 10.6075  Sterimol/L: 14.706 
 
 Surface and Volume Properties
  Accessible surface: 562.458  Positive charged surface: 422.222  Negative charged surface: 135.473  Volume: 303.875
  Hydrophobic surface: 389.486  Hydrophilic surface: 172.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01931062
IBS-ZINC05209087