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CHEMBLOCK-ZINC04029862

 MMsINC code: MMs00541696
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-/m1/s1

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Potential Energy
Epot(MMFF94)=50.4714 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: 0.142245  Sterimol/B1: 2.27129  Sterimol/B2: 4.23619  Sterimol/B3: 5.01536
  Sterimol/B4: 5.17458  Sterimol/L: 12.3749 
 
 Surface and Volume Properties
  Accessible surface: 424.843  Positive charged surface: 311.348  Negative charged surface: 113.496  Volume: 210
  Hydrophobic surface: 221.13  Hydrophilic surface: 203.713
 
 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


MMs00541697
CHEMBLOCK-ZINC04029862