MMsINC Database Search


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MMsINC code: MMs03772462

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(NCC=C)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C12H11N3O/c1-2-5-15-12(16)11(8-13)7-10-4-3-6-14-9-10/h2-4,6-7,9H,1,5H2,(H,15,16)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.582 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -1.66188	SlogP: 1.29078	Reactive groups: 0

Topological Properties
Globularity: 0.0249699	Sterimol/B1: 2.12805	Sterimol/B2: 3.60075	Sterimol/B3: 3.66728
Sterimol/B4: 4.27025	Sterimol/L: 15.4682

Surface and Volume Properties
Accessible surface: 447.544	Positive charged surface: 273.582	Negative charged surface: 173.962	Volume: 213.375
Hydrophobic surface: 272.783	Hydrophilic surface: 174.761

Pharmacophoric Properties
Hydrogen bond donors: 1	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.