MMsINC Database Search


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MMsINC code: MMs00048923

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(N(C)C)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7116 kcal/mol

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

Topological Properties
Globularity: 0.0407516	Sterimol/B1: 2.60758	Sterimol/B2: 2.67393	Sterimol/B3: 3.65765
Sterimol/B4: 3.9263	Sterimol/L: 11.8568

Surface and Volume Properties
Accessible surface: 363.217	Positive charged surface: 270.576	Negative charged surface: 92.641	Volume: 165.875
Hydrophobic surface: 267.193	Hydrophilic surface: 96.024

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.