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PUBCHEM-ZINC03947557

 MMsINC code: MMs03085015
Type: Neutral
Formula: C10H13N5O4
SMILES:   O=C1NC(=Nc2ncc(nc12)C(O)C(O)C(O)C)N
InChI:   InChI=1/C10H13N5O4/c1-3(16)6(17)7(18)4-2-12-8-5(13-4)9(19)15-10(11)14-8/h2-3,6-7,16-18H,1H3,(H3,11,12,14,15,19)/t3-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=74.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: 0.06737  SlogP: -1.9632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404256  Sterimol/B1: 2.52816  Sterimol/B2: 2.97012  Sterimol/B3: 4.03594
  Sterimol/B4: 5.73579  Sterimol/L: 14.8389 
 
 Surface and Volume Properties
  Accessible surface: 448.597  Positive charged surface: 312.307  Negative charged surface: 136.29  Volume: 223.75
  Hydrophobic surface: 128.772  Hydrophilic surface: 319.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.