MMsINC Database Search


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MMsINC code: MMs00588202

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(n1ccnc1)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H13N3O/c20-16(18-12-11-17-13-18)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.613 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.65337	SlogP: 3.6895	Reactive groups: 0

Topological Properties
Globularity: 0.101854	Sterimol/B1: 2.36567	Sterimol/B2: 3.59492	Sterimol/B3: 3.70708
Sterimol/B4: 8.41239	Sterimol/L: 12.9467

Surface and Volume Properties
Accessible surface: 464.228	Positive charged surface: 276.694	Negative charged surface: 187.534	Volume: 253
Hydrophobic surface: 398.613	Hydrophilic surface: 65.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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.