MMsINC Database Search


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MMsINC code: MMs02092463

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C1NC(=NC(=C1)C)c1ccccc1

InChI:

InChI=1/C11H10N2O/c1-8-7-10(14)13-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2891 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.74066	SlogP: 1.4668	Reactive groups: 0

Topological Properties
Globularity: 0.00810094	Sterimol/B1: 2.10003	Sterimol/B2: 2.49419	Sterimol/B3: 2.51226
Sterimol/B4: 6.40668	Sterimol/L: 12.2446

Surface and Volume Properties
Accessible surface: 387.708	Positive charged surface: 215.508	Negative charged surface: 172.2	Volume: 181.25
Hydrophobic surface: 307.271	Hydrophilic surface: 80.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.