MMsINC Database Search


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MMsINC code: MMs00326538

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

Oc1cc(ccc1)\C=N\Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H13N3O/c20-14-7-1-4-12(10-14)11-18-19-15-8-2-5-13-6-3-9-17-16(13)15/h1-11,19-20H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5974 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.2335	SlogP: 3.3864	Reactive groups: 0

Topological Properties
Globularity: 0.00114565	Sterimol/B1: 2.10223	Sterimol/B2: 2.2343	Sterimol/B3: 2.55289
Sterimol/B4: 7.1392	Sterimol/L: 16.3621

Surface and Volume Properties
Accessible surface: 508.37	Positive charged surface: 308.71	Negative charged surface: 194.124	Volume: 258
Hydrophobic surface: 402.41	Hydrophilic surface: 105.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.