ACROSORGANICS-ZINC03861791

MMsINC code: MMs00016123

• Type: Neutral
• Formula: C₁₉H₂₂N₆O₄
• SMILES: O=C(NC(CCCNC(N)=N)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
• InChI: InChI=1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=65.0157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.423 g/mol
• logS: -5.04175
• SlogP: 1.59517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0468521
• Sterimol/B1: 2.30402
• Sterimol/B2: 2.85602
• Sterimol/B3: 4.149
• Sterimol/B4: 11.9137
• Sterimol/L: 17.7419

Surface and Volume Properties

• Accessible surface: 690.85
• Positive charged surface: 382.331
• Negative charged surface: 308.519
• Volume: 363.375
• Hydrophobic surface: 405.068
• Hydrophilic surface: 285.782

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1