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PUBCHEM-ZINC03814969

 MMsINC code: MMs03077129
Type: Tautomer
Formula: C18H20N6O
SMILES:   O(C)c1cc2CCN(c2cc1)Cc1cnc2nc(nc(N)c2c1C)N
InChI:   InChI=1/C18H20N6O/c1-10-12(8-21-17-15(10)16(19)22-18(20)23-17)9-24-6-5-11-7-13(25-2)3-4-14(11)24/h3-4,7-8H,5-6,9H2,1-2H3,(H4,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.399 g/mol  logS: -4.87158  SlogP: 2.33529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762269  Sterimol/B1: 2.71018  Sterimol/B2: 3.01348  Sterimol/B3: 4.36724
  Sterimol/B4: 7.91773  Sterimol/L: 14.7835 
 
 Surface and Volume Properties
  Accessible surface: 564.355  Positive charged surface: 424.762  Negative charged surface: 134.958  Volume: 317.625
  Hydrophobic surface: 345.355  Hydrophilic surface: 219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03077128
PUBCHEM-ZINC03814969