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IBS-ZINC06664568

 MMsINC code: MMs01963755
Type: Neutral
Formula: C19H23N7+2
SMILES:   [nH+]1ccn(c1)CCCN1C=Nc2n(c(C)c(c2C1=[NH2+])C)-c1cccnc1
InChI:   InChI=1/C19H21N7/c1-14-15(2)26(16-5-3-6-21-11-16)19-17(14)18(20)25(13-23-19)9-4-8-24-10-7-22-12-24/h3,5-7,10-13,20H,4,8-9H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.442 g/mol  logS: -2.31613  SlogP: 0.94254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083401  Sterimol/B1: 2.04408  Sterimol/B2: 3.91614  Sterimol/B3: 4.30875
  Sterimol/B4: 9.14906  Sterimol/L: 16.6421 
 
 Surface and Volume Properties
  Accessible surface: 630.319  Positive charged surface: 502.902  Negative charged surface: 127.417  Volume: 349
  Hydrophobic surface: 429.315  Hydrophilic surface: 201.004
 
 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


MMs01963756
IBS-ZINC06664568