MMsINC Database Search


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MMsINC code: MMs02660692

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

O=C1NNc2c(cccc2)C(=O)NNc2c1cccc2

InChI:

InChI=1/C14H12N4O2/c19-13-9-5-1-3-7-11(9)15-18-14(20)10-6-2-4-8-12(10)16-17-13/h1-8,15-16H,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.988 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -3.07394	SlogP: 1.5138	Reactive groups: 0

Topological Properties
Globularity: 0.0275476	Sterimol/B1: 2.48767	Sterimol/B2: 3.124	Sterimol/B3: 3.4888
Sterimol/B4: 4.81042	Sterimol/L: 14.4948

Surface and Volume Properties
Accessible surface: 454.944	Positive charged surface: 248.113	Negative charged surface: 206.831	Volume: 239.75
Hydrophobic surface: 323.639	Hydrophilic surface: 131.305

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.