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CHEMDIV-ZINC02251996

 MMsINC code: MMs00872475
Type: Neutral
Formula: C6H10N4O3
SMILES:   O=C1NC2NC(=O)NC2N1CCO
InChI:   InChI=1/C6H10N4O3/c11-2-1-10-4-3(8-6(10)13)7-5(12)9-4/h3-4,11H,1-2H2,(H,8,13)(H2,7,9,12)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.171 g/mol  logS: 0.63127  SlogP: -2.0311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116169  Sterimol/B1: 2.29707  Sterimol/B2: 3.27001  Sterimol/B3: 3.74055
  Sterimol/B4: 4.65273  Sterimol/L: 10.5498 
 
 Surface and Volume Properties
  Accessible surface: 351.465  Positive charged surface: 263.69  Negative charged surface: 87.7752  Volume: 153.75
  Hydrophobic surface: 114.999  Hydrophilic surface: 236.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.