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IFLAB-ZINC00114461

 MMsINC code: MMs01974038
Type: Neutral
Formula: C12H15N5O
SMILES:   O=C1N=C(NCc2cc(ccc2)CN)C(=NN1)C
InChI:   InChI=1/C12H15N5O/c1-8-11(15-12(18)17-16-8)14-7-10-4-2-3-9(5-10)6-13/h2-5H,6-7,13H2,1H3,(H2,14,15,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.286 g/mol  logS: -2.21347  SlogP: 1.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134528  Sterimol/B1: 2.43301  Sterimol/B2: 2.46111  Sterimol/B3: 5.53561
  Sterimol/B4: 5.66588  Sterimol/L: 14.3524 
 
 Surface and Volume Properties
  Accessible surface: 483.35  Positive charged surface: 316.494  Negative charged surface: 166.856  Volume: 235.5
  Hydrophobic surface: 265.177  Hydrophilic surface: 218.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01974039
IFLAB-ZINC00114461