TOSLAB-ZINC04818510

MMsINC code: MMs03949321

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₃
• SMILES: O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C(\NCCc1nc[nH]c1)/C
• InChI: InChI=1/C19H21N5O3/c1-11-4-5-15(8-12(11)2)24-18(26)16(17(25)23-19(24)27)13(3)21-7-6-14-9-20-10-22-14/h4-5,8-10,21H,6-7H2,1-3H3,(H,20,22)(H,23,25,27)/b16-13-

Potential Energy
Epot(MMFF94)=75.0175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.409 g/mol
• logS: -4.13527
• SlogP: 1.71561
• Reactive groups: 0

Topological Properties

• Globularity: 0.055422
• Sterimol/B1: 2.47867
• Sterimol/B2: 3.14553
• Sterimol/B3: 4.55401
• Sterimol/B4: 8.51228
• Sterimol/L: 18.0107

Surface and Volume Properties

• Accessible surface: 637.661
• Positive charged surface: 422.312
• Negative charged surface: 215.349
• Volume: 341.375
• Hydrophobic surface: 442.163
• Hydrophilic surface: 195.498

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