MMsINC Database Search


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MMsINC code: MMs02218308

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

ON=C(c1ncccc1)c1ncccc1

InChI:

InChI=1/C11H9N3O/c15-14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4818 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -1.06247	SlogP: 1.7032	Reactive groups: 0

Topological Properties
Globularity: 0.00684592	Sterimol/B1: 2.32624	Sterimol/B2: 2.41912	Sterimol/B3: 4.71278
Sterimol/B4: 4.9002	Sterimol/L: 12.2308

Surface and Volume Properties
Accessible surface: 398.072	Positive charged surface: 267.034	Negative charged surface: 131.038	Volume: 192.125
Hydrophobic surface: 311.796	Hydrophilic surface: 86.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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.