AURORAFEINCHEMIE-ZINC02150618

MMsINC code: MMs00451663

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₃
• SMILES: O(C)c1ccccc1NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NN
• InChI: InChI=1/C19H21N5O3/c1-27-17-9-5-4-8-15(17)22-19(26)23-16(18(25)24-20)10-12-11-21-14-7-3-2-6-13(12)14/h2-9,11,16,21H,10,20H2,1H3,(H,24,25)(H2,22,23,26)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=109.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.409 g/mol
• logS: -3.85633
• SlogP: 1.89917
• Reactive groups: 0

Topological Properties

• Globularity: 0.114397
• Sterimol/B1: 2.99122
• Sterimol/B2: 4.76448
• Sterimol/B3: 5.19836
• Sterimol/B4: 8.26585
• Sterimol/L: 13.4806

Surface and Volume Properties

• Accessible surface: 621.9
• Positive charged surface: 407.751
• Negative charged surface: 211.132
• Volume: 345
• Hydrophobic surface: 419.653
• Hydrophilic surface: 202.247

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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