PUBCHEM-ZINC05687364

MMsINC code: MMs03348615

• Type: Neutral
• Formula: C₁₅H₁₆ClN₅O₂
• SMILES: Clc1ccc(cc1)C1=NNCC1NC(Cc1[nH]cnc1)C(O)=O
• InChI: InChI=1/C15H16ClN5O2/c16-10-3-1-9(2-4-10)14-13(7-19-21-14)20-12(15(22)23)5-11-6-17-8-18-11/h1-4,6,8,12-13,19-20H,5,7H2,(H,17,18)(H,22,23)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=102.06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.779 g/mol
• logS: -2.71427
• SlogP: 1.02447
• Reactive groups: 0

Topological Properties

• Globularity: 0.143959
• Sterimol/B1: 3.28639
• Sterimol/B2: 3.48865
• Sterimol/B3: 3.65487
• Sterimol/B4: 7.4288
• Sterimol/L: 13.8404

Surface and Volume Properties

• Accessible surface: 509.972
• Positive charged surface: 315.247
• Negative charged surface: 194.725
• Volume: 295.375
• Hydrophobic surface: 325.057
• Hydrophilic surface: 184.915

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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