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NCID-ZINC05479409

 MMsINC code: MMs02465183
Type: Neutral
Formula: C13H17N3O3
SMILES:   OC1CCCC(O)C1n1c2NC=NC(=O)c2cc1C
InChI:   InChI=1/C13H17N3O3/c1-7-5-8-12(14-6-15-13(8)19)16(7)11-9(17)3-2-4-10(11)18/h5-6,9-11,17-18H,2-4H2,1H3,(H,14,15,19)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=53.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.39868  SlogP: 0.93282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237638  Sterimol/B1: 2.09182  Sterimol/B2: 3.58552  Sterimol/B3: 4.60553
  Sterimol/B4: 8.46771  Sterimol/L: 12.6633 
 
 Surface and Volume Properties
  Accessible surface: 450.4  Positive charged surface: 311.771  Negative charged surface: 138.629  Volume: 242.5
  Hydrophobic surface: 279.298  Hydrophilic surface: 171.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.