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PUBCHEM-ZINC05973826

 MMsINC code: MMs03469384
Type: Neutral
Formula: C10H13N5O4
SMILES:   O=C1N=C(Nc2n(cc(c12)C(=O)N)COCCO)N
InChI:   InChI=1/C10H13N5O4/c11-7(17)5-3-15(4-19-2-1-16)8-6(5)9(18)14-10(12)13-8/h3,16H,1-2,4H2,(H2,11,17)(H3,12,13,14,18)

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Potential Energy
Epot(MMFF94)=21.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.68487  SlogP: -1.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215534  Sterimol/B1: 2.44677  Sterimol/B2: 2.87597  Sterimol/B3: 5.20499
  Sterimol/B4: 6.09839  Sterimol/L: 13.4479 
 
 Surface and Volume Properties
  Accessible surface: 475.14  Positive charged surface: 333.654  Negative charged surface: 141.486  Volume: 226.375
  Hydrophobic surface: 148.384  Hydrophilic surface: 326.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.