MMsINC Database Search


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MMsINC code: MMs02757651

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NCc1ccncc1)C(C)C

InChI:

InChI=1/C10H14N2O/c1-8(2)10(13)12-7-9-3-5-11-6-4-9/h3-6,8H,7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9683 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.68377	SlogP: 1.6202	Reactive groups: 0

Topological Properties
Globularity: 0.0962499	Sterimol/B1: 3.0171	Sterimol/B2: 3.23472	Sterimol/B3: 3.3707
Sterimol/B4: 4.26499	Sterimol/L: 12.7083

Surface and Volume Properties
Accessible surface: 412.341	Positive charged surface: 300.635	Negative charged surface: 111.706	Volume: 186.875
Hydrophobic surface: 311.637	Hydrophilic surface: 100.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.