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ASINEX-ZINC04270021

 MMsINC code: MMs00322319
Type: Neutral
Formula: C10H17N5O3
SMILES:   O=C1NC2NC(=O)NC2N1CC(=O)NC(CC)C
InChI:   InChI=1/C10H17N5O3/c1-3-5(2)11-6(16)4-15-8-7(13-10(15)18)12-9(17)14-8/h5,7-8H,3-4H2,1-2H3,(H,11,16)(H,13,18)(H2,12,14,17)/t5-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -0.60003  SlogP: -1.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886249  Sterimol/B1: 2.88078  Sterimol/B2: 3.17052  Sterimol/B3: 3.87476
  Sterimol/B4: 5.49572  Sterimol/L: 13.9081 
 
 Surface and Volume Properties
  Accessible surface: 476.931  Positive charged surface: 337.853  Negative charged surface: 139.078  Volume: 229.875
  Hydrophobic surface: 209.529  Hydrophilic surface: 267.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.