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PUBCHEM-ZINC03834077

 MMsINC code: MMs03077530
Type: Neutral
Formula: C12H16N4O3
SMILES:   OC1C(O)C(n2c3c(nc2)c(ncc3)N)CC1CO
InChI:   InChI=1/C12H16N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-2,5-6,8,10-11,17-19H,3-4H2,(H2,13,14)/t6-,8-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=70.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -0.29191  SlogP: -0.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122608  Sterimol/B1: 2.4288  Sterimol/B2: 2.68778  Sterimol/B3: 4.47325
  Sterimol/B4: 4.66672  Sterimol/L: 14.7131 
 
 Surface and Volume Properties
  Accessible surface: 468.741  Positive charged surface: 359.14  Negative charged surface: 109.601  Volume: 238.125
  Hydrophobic surface: 231.669  Hydrophilic surface: 237.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.