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IBS-ZINC04029388

 MMsINC code: MMs01875921
Type: Ionized
Formula: C9H13N4O4-
SMILES:   O=C1NC2NC(=O)NC2N1CCCCC(=O)[O-]
InChI:   InChI=1/C9H14N4O4/c14-5(15)3-1-2-4-13-7-6(11-9(13)17)10-8(16)12-7/h6-7H,1-4H2,(H,11,17)(H,14,15)(H2,10,12,16)/p-1/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-40.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -0.11302  SlogP: -2.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081886  Sterimol/B1: 2.88499  Sterimol/B2: 3.7837  Sterimol/B3: 4.08926
  Sterimol/B4: 4.40693  Sterimol/L: 14.4028 
 
 Surface and Volume Properties
  Accessible surface: 442.291  Positive charged surface: 284.282  Negative charged surface: 158.009  Volume: 204.875
  Hydrophobic surface: 150.452  Hydrophilic surface: 291.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01875920
IBS-ZINC04029388