MMsINC Database Search


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MMsINC code: MMs02327368

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NCCc1ccccc1)NC

InChI:

InChI=1/C10H14N2O/c1-11-10(13)12-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.62162 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.4337	SlogP: 1.15807	Reactive groups: 1

Topological Properties
Globularity: 0.0631048	Sterimol/B1: 2.62518	Sterimol/B2: 3.61788	Sterimol/B3: 3.62038
Sterimol/B4: 3.76299	Sterimol/L: 14.6615

Surface and Volume Properties
Accessible surface: 415.25	Positive charged surface: 295.535	Negative charged surface: 119.715	Volume: 186.625
Hydrophobic surface: 336.362	Hydrophilic surface: 78.888

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.