MMsINC Database Search


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MMsINC code: MMs00541225

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8022 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.32102	SlogP: 3.63568	Reactive groups: 0

Topological Properties
Globularity: 0.0130384	Sterimol/B1: 2.51012	Sterimol/B2: 3.26305	Sterimol/B3: 3.64422
Sterimol/B4: 5.01831	Sterimol/L: 17.9224

Surface and Volume Properties
Accessible surface: 515.932	Positive charged surface: 305.988	Negative charged surface: 209.944	Volume: 270.875
Hydrophobic surface: 416.062	Hydrophilic surface: 99.87

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.