MMsINC Database Search


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MMsINC code: MMs02305334

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(N(C)C)c1cc(N)ccc1

InChI:

InChI=1/C9H12N2O/c1-11(2)9(12)7-4-3-5-8(10)6-7/h3-6H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4054 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.1459	SlogP: 0.9706	Reactive groups: 0

Topological Properties
Globularity: 0.0521875	Sterimol/B1: 2.45255	Sterimol/B2: 2.96457	Sterimol/B3: 3.1138
Sterimol/B4: 5.04264	Sterimol/L: 11.6493

Surface and Volume Properties
Accessible surface: 362.991	Positive charged surface: 267.682	Negative charged surface: 95.3093	Volume: 167.875
Hydrophobic surface: 265.873	Hydrophilic surface: 97.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.