MMsINC Database Search


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MMsINC code: MMs02326585

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(NCc1ccccc1)NC

InChI:

InChI=1/C9H12N2O/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.3679 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.37223	SlogP: 1.382	Reactive groups: 1

Topological Properties
Globularity: 0.0763514	Sterimol/B1: 2.54003	Sterimol/B2: 3.59283	Sterimol/B3: 3.61811
Sterimol/B4: 3.62014	Sterimol/L: 13.1163

Surface and Volume Properties
Accessible surface: 386.549	Positive charged surface: 272.409	Negative charged surface: 114.139	Volume: 171.125
Hydrophobic surface: 304.639	Hydrophilic surface: 81.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.