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IBS-ZINC05478267

 MMsINC code: MMs01951707
Type: Neutral
Formula: C15H18N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2c(ccc1)C)CCN(C)C
InChI:   InChI=1/C15H18N4O/c1-10-5-4-6-11-12(10)13-14(17-11)15(20)19(9-16-13)8-7-18(2)3/h4-6,9,17H,7-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -2.79637  SlogP: 2.15352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431935  Sterimol/B1: 1.97333  Sterimol/B2: 3.07489  Sterimol/B3: 3.61444
  Sterimol/B4: 6.80881  Sterimol/L: 15.939 
 
 Surface and Volume Properties
  Accessible surface: 509.322  Positive charged surface: 375.237  Negative charged surface: 128.799  Volume: 267.625
  Hydrophobic surface: 417.875  Hydrophilic surface: 91.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01951708
IBS-ZINC05478267