MMsINC Database Search


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MMsINC code: MMs03241659

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O(C)c1cc2ncn(c2cc1)C

InChI:

InChI=1/C9H10N2O/c1-11-6-10-8-5-7(12-2)3-4-9(8)11/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9304 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.74897	SlogP: 1.9411	Reactive groups: 0

Topological Properties
Globularity: 0.0187883	Sterimol/B1: 2.37809	Sterimol/B2: 2.45175	Sterimol/B3: 2.51302
Sterimol/B4: 5.21115	Sterimol/L: 12.1509

Surface and Volume Properties
Accessible surface: 354.939	Positive charged surface: 272.028	Negative charged surface: 82.9111	Volume: 162.375
Hydrophobic surface: 316.082	Hydrophilic surface: 38.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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.