MMsINC Database Search


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MMsINC code: MMs02631186

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O1N=C(CC1CO)c1cccnc1

InChI:

InChI=1/C9H10N2O2/c12-6-8-4-9(11-13-8)7-2-1-3-10-5-7/h1-3,5,8,12H,4,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.93 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -0.48742	SlogP: 0.5669	Reactive groups: 0

Topological Properties
Globularity: 0.0283078	Sterimol/B1: 2.72932	Sterimol/B2: 2.86537	Sterimol/B3: 3.1216
Sterimol/B4: 4.29575	Sterimol/L: 13.4667

Surface and Volume Properties
Accessible surface: 374.843	Positive charged surface: 262.278	Negative charged surface: 112.564	Volume: 168.125
Hydrophobic surface: 260.077	Hydrophilic surface: 114.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.