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IBS-ZINC00901025

 MMsINC code: MMs01758305
Type: Neutral
Formula: C4H6N4O3
SMILES:   O=C1NC(=O)NC1NC(=O)N
InChI:   InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

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Potential Energy
Epot(MMFF94)=-47.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.117 g/mol  logS: -0.14099  SlogP: -2.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118674  Sterimol/B1: 2.64552  Sterimol/B2: 3.23251  Sterimol/B3: 3.40711
  Sterimol/B4: 4.07807  Sterimol/L: 10.3084 
 
 Surface and Volume Properties
  Accessible surface: 314.834  Positive charged surface: 191.046  Negative charged surface: 123.788  Volume: 120.25
  Hydrophobic surface: 13.2958  Hydrophilic surface: 301.5382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.