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PUBCHEM-ZINC01579063

 MMsINC code: MMs02815159
Type: Neutral
Formula: C14H17N5
SMILES:   n1c(N)c2c(nc1N)C(N(C2)Cc1ccccc1)C
InChI:   InChI=1/C14H17N5/c1-9-12-11(13(15)18-14(16)17-12)8-19(9)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H4,15,16,17,18)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -2.88438  SlogP: 2.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810909  Sterimol/B1: 2.11361  Sterimol/B2: 2.30186  Sterimol/B3: 4.64098
  Sterimol/B4: 7.31719  Sterimol/L: 14.8813 
 
 Surface and Volume Properties
  Accessible surface: 485.385  Positive charged surface: 332.013  Negative charged surface: 153.372  Volume: 252
  Hydrophobic surface: 277.794  Hydrophilic surface: 207.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02815160
PUBCHEM-ZINC01579063