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PUBCHEM-ZINC05116880

 MMsINC code: MMs03204536
Type: Neutral
Formula: C6H10N4O2
SMILES:   O=C(NO)C(N)Cc1[nH]cnc1
InChI:   InChI=1/C6H10N4O2/c7-5(6(11)10-12)1-4-2-8-3-9-4/h2-3,5,12H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: 0.04964  SlogP: -1.21513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814717  Sterimol/B1: 2.68037  Sterimol/B2: 2.98883  Sterimol/B3: 3.25393
  Sterimol/B4: 4.29059  Sterimol/L: 11.7826 
 
 Surface and Volume Properties
  Accessible surface: 357.164  Positive charged surface: 267.072  Negative charged surface: 90.0919  Volume: 150.75
  Hydrophobic surface: 141.665  Hydrophilic surface: 215.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03204537
PUBCHEM-ZINC05116880