MMsINC Database Search


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MMsINC code: MMs02746439

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(C)c1ccc(\N=C(/C)\c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C16H15N3O/c1-11(17-12-7-9-13(20-2)10-8-12)16-18-14-5-3-4-6-15(14)19-16/h3-10H,1-2H3,(H,18,19)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6931 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.91768	SlogP: 3.7122	Reactive groups: 0

Topological Properties
Globularity: 0.187856	Sterimol/B1: 2.29038	Sterimol/B2: 2.97055	Sterimol/B3: 4.32774
Sterimol/B4: 9.20284	Sterimol/L: 11.4476

Surface and Volume Properties
Accessible surface: 500.021	Positive charged surface: 326.361	Negative charged surface: 173.66	Volume: 263.125
Hydrophobic surface: 446.938	Hydrophilic surface: 53.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.