MMsINC Database Search


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MMsINC code: MMs00786408

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H17N3O/c24-20(19-10-9-14-5-1-3-7-17(14)23-19)21-12-11-15-13-22-18-8-4-2-6-16(15)18/h1-10,13,22H,11-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3376 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.39174	SlogP: 3.68857	Reactive groups: 0

Topological Properties
Globularity: 0.0666522	Sterimol/B1: 3.49871	Sterimol/B2: 4.0851	Sterimol/B3: 4.86427
Sterimol/B4: 5.35588	Sterimol/L: 18.7217

Surface and Volume Properties
Accessible surface: 592.324	Positive charged surface: 336.302	Negative charged surface: 246.197	Volume: 311.875
Hydrophobic surface: 477.879	Hydrophilic surface: 114.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.