MMsINC Database Search


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MMsINC code: MMs02276266

Type: Neutral
Formula: C₉H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)CNNC

InChI:

InChI=1/C9H14N2O/c1-10-11-7-8-3-5-9(12-2)6-4-8/h3-6,10-11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5664 kcal/mol

Physical Properties
Molecular Weight: 166.224 g/mol	logS: -0.69148	SlogP: 1.1856	Reactive groups: 1

Topological Properties
Globularity: 0.0674368	Sterimol/B1: 2.2872	Sterimol/B2: 2.50137	Sterimol/B3: 4.1776
Sterimol/B4: 4.7065	Sterimol/L: 14.2587

Surface and Volume Properties
Accessible surface: 402.325	Positive charged surface: 315.662	Negative charged surface: 86.6629	Volume: 178.125
Hydrophobic surface: 339.86	Hydrophilic surface: 62.465

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.