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CHEMDIV-ZINC06720900

 MMsINC code: MMs01000424
Type: Neutral
Formula: C12H13N5O
SMILES:   O=C1n2nc(nc2NC(C1)c1ccc(cc1)C)N
InChI:   InChI=1/C12H13N5O/c1-7-2-4-8(5-3-7)9-6-10(18)17-12(14-9)15-11(13)16-17/h2-5,9H,6H2,1H3,(H3,13,14,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.27 g/mol  logS: -3.2581  SlogP: 1.46132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124508  Sterimol/B1: 2.48381  Sterimol/B2: 3.75369  Sterimol/B3: 4.23827
  Sterimol/B4: 6.57176  Sterimol/L: 12.4783 
 
 Surface and Volume Properties
  Accessible surface: 447.914  Positive charged surface: 273.212  Negative charged surface: 174.702  Volume: 222.125
  Hydrophobic surface: 248.104  Hydrophilic surface: 199.81
 
 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: no related molecules available.