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IBS-ZINC02411633

 MMsINC code: MMs01855409
Type: Neutral
Formula: C19H19N5O3
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1nc2n(n1)C(CC(=O)N2)c1ccccc1
InChI:   InChI=1/C19H19N5O3/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/h1-3,6-7,12-14H,4-5,8-10H2,(H,20,21,22,25)/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=45.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.393 g/mol  logS: -4.80965  SlogP: 1.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104159  Sterimol/B1: 2.47234  Sterimol/B2: 3.20585  Sterimol/B3: 5.25265
  Sterimol/B4: 7.37836  Sterimol/L: 14.3697 
 
 Surface and Volume Properties
  Accessible surface: 595.396  Positive charged surface: 367.454  Negative charged surface: 227.942  Volume: 327.75
  Hydrophobic surface: 420.254  Hydrophilic surface: 175.142
 
 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.