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IBS-ZINC02105896

 MMsINC code: MMs01786266
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC(=O)C(NC(=O)CCN)Cc1nc[nH]c1
InChI:   InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=18.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: 0.08126  SlogP: -1.12963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706432  Sterimol/B1: 2.80038  Sterimol/B2: 3.36937  Sterimol/B3: 4.06362
  Sterimol/B4: 7.00463  Sterimol/L: 12.8138 
 
 Surface and Volume Properties
  Accessible surface: 446.236  Positive charged surface: 335.873  Negative charged surface: 110.363  Volume: 206.5
  Hydrophobic surface: 201.45  Hydrophilic surface: 244.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01786267
IBS-ZINC02105896