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IBS-ZINC04029861

 MMsINC code: MMs01876083
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1N(C2N(C(C(O)=O)C)C(=O)NC2N1C)C
InChI:   InChI=1/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)/t4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=48.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: 0.31766  SlogP: -0.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153733  Sterimol/B1: 2.41204  Sterimol/B2: 4.10952  Sterimol/B3: 5.00786
  Sterimol/B4: 5.3224  Sterimol/L: 12.024 
 
 Surface and Volume Properties
  Accessible surface: 423.655  Positive charged surface: 310.854  Negative charged surface: 112.8  Volume: 210.25
  Hydrophobic surface: 222.198  Hydrophilic surface: 201.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01876084
IBS-ZINC04029861