MMsINC Database Search


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MMsINC code: MMs01287080

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C16H13N3O/c20-15(11-10-12-6-2-1-3-7-12)19-16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H2,17,18,19,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8819 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.88213	SlogP: 3.2148	Reactive groups: 0

Topological Properties
Globularity: 7.67101e-08	Sterimol/B1: 2.09722	Sterimol/B2: 2.09877	Sterimol/B3: 3.58625
Sterimol/B4: 4.2278	Sterimol/L: 18.3116

Surface and Volume Properties
Accessible surface: 516.278	Positive charged surface: 274.641	Negative charged surface: 241.637	Volume: 257
Hydrophobic surface: 412.781	Hydrophilic surface: 103.497

Pharmacophoric Properties
Hydrogen bond donors: 3	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.