MMsINC Database Search


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MMsINC code: MMs02801717

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(N)\C(=C/c1c2c(n(c1)CC=C)cccc2)\C#N

InChI:

InChI=1/C15H13N3O/c1-2-7-18-10-12(8-11(9-16)15(17)19)13-5-3-4-6-14(13)18/h2-6,8,10H,1,7H2,(H2,17,19)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0393 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.20992	SlogP: 2.48598	Reactive groups: 1

Topological Properties
Globularity: 0.126718	Sterimol/B1: 2.20908	Sterimol/B2: 2.59058	Sterimol/B3: 4.40018
Sterimol/B4: 9.43517	Sterimol/L: 12.4756

Surface and Volume Properties
Accessible surface: 485.235	Positive charged surface: 272.177	Negative charged surface: 208.376	Volume: 247.375
Hydrophobic surface: 269.813	Hydrophilic surface: 215.422

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.