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IBS-ZINC05157017

 MMsINC code: MMs01925465
Type: Neutral
Formula: C19H17N5O3
SMILES:   O=C1N(C(=O)C2C1CC=CC2)c1nc2n(n1)C(CC(=O)N2)c1ccccc1
InChI:   InChI=1/C19H17N5O3/c25-15-10-14(11-6-2-1-3-7-11)24-18(20-15)21-19(22-24)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-7,12-14H,8-10H2,(H,20,21,22,25)/t12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -3.64533  SlogP: 1.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078516  Sterimol/B1: 2.88544  Sterimol/B2: 2.90546  Sterimol/B3: 5.27908
  Sterimol/B4: 7.19632  Sterimol/L: 15.9662 
 
 Surface and Volume Properties
  Accessible surface: 587.321  Positive charged surface: 346.198  Negative charged surface: 241.123  Volume: 323.375
  Hydrophobic surface: 375.215  Hydrophilic surface: 212.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.