MMsINC Database Search


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MMsINC code: MMs00828345

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

Oc1cc(ccc1)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H12N4O/c19-11-5-3-4-10(8-11)9-15-18-14-16-12-6-1-2-7-13(12)17-14/h1-9,19H,(H2,16,17,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0541 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.6664	SlogP: 2.7145	Reactive groups: 0

Topological Properties
Globularity: 0.00115815	Sterimol/B1: 2.10218	Sterimol/B2: 2.22377	Sterimol/B3: 4.11286
Sterimol/B4: 4.23026	Sterimol/L: 17.1106

Surface and Volume Properties
Accessible surface: 503.407	Positive charged surface: 302.718	Negative charged surface: 200.689	Volume: 241.5
Hydrophobic surface: 343.903	Hydrophilic surface: 159.504

Pharmacophoric Properties
Hydrogen bond donors: 4	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.