MMsINC Database Search


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MMsINC code: MMs01246613

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NNC=C

InChI:

InChI=1/C9H10N2O2/c1-2-10-11-9(13)7-3-5-8(12)6-4-7/h2-6,10,12H,1H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5506 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.12933	SlogP: 0.7701	Reactive groups: 1

Topological Properties
Globularity: 0.00253008	Sterimol/B1: 2.097	Sterimol/B2: 2.26377	Sterimol/B3: 3.66365
Sterimol/B4: 4.12218	Sterimol/L: 14.0148

Surface and Volume Properties
Accessible surface: 387.99	Positive charged surface: 204.162	Negative charged surface: 183.827	Volume: 172.625
Hydrophobic surface: 229.028	Hydrophilic surface: 158.962

Pharmacophoric Properties
Hydrogen bond donors: 3	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.