MMsINC Database Search


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MMsINC code: MMs00844830

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O(CC)c1cc2ncn(c2cc1)C

InChI:

InChI=1/C10H12N2O/c1-3-13-8-4-5-10-9(6-8)11-7-12(10)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.708 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -2.07618	SlogP: 2.3312	Reactive groups: 0

Topological Properties
Globularity: 0.0183253	Sterimol/B1: 2.37636	Sterimol/B2: 2.51417	Sterimol/B3: 3.61153
Sterimol/B4: 4.0124	Sterimol/L: 13.246

Surface and Volume Properties
Accessible surface: 391.625	Positive charged surface: 285.635	Negative charged surface: 105.99	Volume: 179.5
Hydrophobic surface: 332.324	Hydrophilic surface: 59.301

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.