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ASINEX-ZINC00073420

 MMsINC code: MMs00069445
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1NC2NC(=O)NC2N1CCC
InChI:   InChI=1/C7H12N4O2/c1-2-3-11-5-4(9-7(11)13)8-6(12)10-5/h4-5H,2-3H2,1H3,(H,9,13)(H2,8,10,12)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=17.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.10025  SlogP: -0.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107564  Sterimol/B1: 2.86221  Sterimol/B2: 3.22506  Sterimol/B3: 3.71104
  Sterimol/B4: 5.16519  Sterimol/L: 10.9463 
 
 Surface and Volume Properties
  Accessible surface: 366.773  Positive charged surface: 260.208  Negative charged surface: 106.565  Volume: 165.75
  Hydrophobic surface: 149.385  Hydrophilic surface: 217.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.