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IBS-ZINC02267680

 MMsINC code: MMs01819283
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1NC2NC(=O)NC2N1C
InChI:   InChI=1/C5H8N4O2/c1-9-3-2(7-5(9)11)6-4(10)8-3/h2-3H,1H3,(H,7,11)(H2,6,8,10)/t2-,3+/m0/s1

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Potential Energy
Epot(MMFF94)=-31.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: 0.42873  SlogP: -1.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19242  Sterimol/B1: 2.82625  Sterimol/B2: 3.23998  Sterimol/B3: 3.38508
  Sterimol/B4: 4.36364  Sterimol/L: 8.86082 
 
 Surface and Volume Properties
  Accessible surface: 314.114  Positive charged surface: 236.059  Negative charged surface: 78.055  Volume: 129.125
  Hydrophobic surface: 116.098  Hydrophilic surface: 198.016
 
 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.