MMsINC Database Search


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MMsINC code: MMs02104728

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(NCc1ccc(cc1)C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.193 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.95214	SlogP: 1.42972	Reactive groups: 0

Topological Properties
Globularity: 0.0901849	Sterimol/B1: 2.79732	Sterimol/B2: 3.61611	Sterimol/B3: 3.62031
Sterimol/B4: 3.64489	Sterimol/L: 12.9126

Surface and Volume Properties
Accessible surface: 385.371	Positive charged surface: 246.954	Negative charged surface: 138.416	Volume: 168.375
Hydrophobic surface: 248.293	Hydrophilic surface: 137.078

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.