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IBS-ZINC00175935

 MMsINC code: MMs01731216
Type: Neutral
Formula: C15H20N4O
SMILES:   O(CC(C)C)c1ccc(cc1)Cc1cnc(nc1N)N
InChI:   InChI=1/C15H20N4O/c1-10(2)9-20-13-5-3-11(4-6-13)7-12-8-18-15(17)19-14(12)16/h3-6,8,10H,7,9H2,1-2H3,(H4,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.352 g/mol  logS: -3.22656  SlogP: 2.26657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117037  Sterimol/B1: 3.3005  Sterimol/B2: 3.76056  Sterimol/B3: 4.57367
  Sterimol/B4: 4.97064  Sterimol/L: 16.0851 
 
 Surface and Volume Properties
  Accessible surface: 534.238  Positive charged surface: 388.963  Negative charged surface: 145.275  Volume: 278.5
  Hydrophobic surface: 325.675  Hydrophilic surface: 208.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.