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PUBCHEM-ZINC05430997

 MMsINC code: MMs03267886
Type: Neutral
Formula: C10H17N5O3
SMILES:   O=C1NC2NC(=O)NC2N1CC(=O)NC(CC)C
InChI:   InChI=1/C10H17N5O3/c1-3-5(2)11-6(16)4-15-8-7(13-10(15)18)12-9(17)14-8/h5,7-8H,3-4H2,1-2H3,(H,11,16)(H,13,18)(H2,12,14,17)/t5-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=-14.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -0.60003  SlogP: -1.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919661  Sterimol/B1: 2.53912  Sterimol/B2: 3.05828  Sterimol/B3: 4.28791
  Sterimol/B4: 5.95863  Sterimol/L: 13.0919 
 
 Surface and Volume Properties
  Accessible surface: 466.064  Positive charged surface: 330.703  Negative charged surface: 135.361  Volume: 232.75
  Hydrophobic surface: 213.028  Hydrophilic surface: 253.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.