MMsINC Database Search


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MMsINC code: MMs03500392

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

Oc1c(cccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H13N3O/c1-11-5-4-6-12(16(11)21)9-13(10-18)17-19-14-7-2-3-8-15(14)20-17/h2-9,21H,1H3,(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2189 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.06916	SlogP: 3.6411	Reactive groups: 0

Topological Properties
Globularity: 0.0975725	Sterimol/B1: 2.62288	Sterimol/B2: 3.64534	Sterimol/B3: 4.69813
Sterimol/B4: 8.30654	Sterimol/L: 13.4159

Surface and Volume Properties
Accessible surface: 496.713	Positive charged surface: 289.737	Negative charged surface: 206.976	Volume: 267.375
Hydrophobic surface: 361.902	Hydrophilic surface: 134.811

Pharmacophoric Properties
Hydrogen bond donors: 3	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.