MMsINC Database Search


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MMsINC code: MMs01567819

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C21H17N3O/c25-21(18-15-24-14-8-7-13-19(24)22-18)23-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2327 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -4.45057	SlogP: 3.9955	Reactive groups: 0

Topological Properties
Globularity: 0.120637	Sterimol/B1: 2.33647	Sterimol/B2: 3.14713	Sterimol/B3: 5.076
Sterimol/B4: 9.17663	Sterimol/L: 15.6025

Surface and Volume Properties
Accessible surface: 600.649	Positive charged surface: 313.866	Negative charged surface: 286.784	Volume: 326.25
Hydrophobic surface: 536.74	Hydrophilic surface: 63.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.