IBS-ZINC05025880

MMsINC code: MMs01914072

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₃
• SMILES: O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C(\NCCCn1ccnc1)/C
• InChI: InChI=1/C19H21N5O3/c1-13-6-3-4-7-15(13)24-18(26)16(17(25)22-19(24)27)14(2)21-8-5-10-23-11-9-20-12-23/h3-4,6-7,9,11-12,21H,5,8,10H2,1-2H3,(H,22,25,27)/b16-14-

Potential Energy
Epot(MMFF94)=65.5111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.409 g/mol
• logS: -3.25573
• SlogP: 1.99462
• Reactive groups: 0

Topological Properties

• Globularity: 0.087813
• Sterimol/B1: 2.27017
• Sterimol/B2: 5.10289
• Sterimol/B3: 6.18463
• Sterimol/B4: 6.73883
• Sterimol/L: 15.3771

Surface and Volume Properties

• Accessible surface: 635.873
• Positive charged surface: 419.136
• Negative charged surface: 216.737
• Volume: 347.25
• Hydrophobic surface: 478.448
• Hydrophilic surface: 157.425

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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