MMsINC Database Search


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MMsINC code: MMs02113722

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(\N=C\N(C)C)/C(=C\c1ccncc1)/C#N

InChI:

InChI=1/C12H12N4O/c1-16(2)9-15-12(17)11(8-13)7-10-3-5-14-6-4-10/h3-7,9H,1-2H3/b11-7+,15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.411 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -1.43802	SlogP: 1.10508	Reactive groups: 0

Topological Properties
Globularity: 0.0171715	Sterimol/B1: 2.56719	Sterimol/B2: 2.68372	Sterimol/B3: 3.02634
Sterimol/B4: 5.3019	Sterimol/L: 15.4439

Surface and Volume Properties
Accessible surface: 462.196	Positive charged surface: 346.88	Negative charged surface: 115.317	Volume: 225.25
Hydrophobic surface: 341.477	Hydrophilic surface: 120.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.