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OTAVA-ZINC01921628

 MMsINC code: MMs02567193
Type: Neutral
Formula: C9H15N3O3
SMILES:   O=C1N(C)C(=O)N(CCCOC)C(N)=C1
InChI:   InChI=1/C9H15N3O3/c1-11-8(13)6-7(10)12(9(11)14)4-3-5-15-2/h6H,3-5,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=-8.17953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -0.5916  SlogP: -0.283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541876  Sterimol/B1: 2.20175  Sterimol/B2: 2.81063  Sterimol/B3: 3.22867
  Sterimol/B4: 6.74037  Sterimol/L: 13.5382 
 
 Surface and Volume Properties
  Accessible surface: 422.65  Positive charged surface: 334.789  Negative charged surface: 87.8615  Volume: 199.25
  Hydrophobic surface: 289.775  Hydrophilic surface: 132.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.