MMsINC Database Search


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MMsINC code: MMs01304776

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(NC1=NCCC1)c1ccc(cc1)C

InChI:

InChI=1/C12H14N2O/c1-9-4-6-10(7-5-9)12(15)14-11-3-2-8-13-11/h4-7H,2-3,8H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8062 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.71954	SlogP: 1.91712	Reactive groups: 0

Topological Properties
Globularity: 0.0168016	Sterimol/B1: 2.63207	Sterimol/B2: 2.82075	Sterimol/B3: 3.28152
Sterimol/B4: 4.34232	Sterimol/L: 14.5836

Surface and Volume Properties
Accessible surface: 435.448	Positive charged surface: 288.921	Negative charged surface: 146.527	Volume: 206.25
Hydrophobic surface: 372.41	Hydrophilic surface: 63.038

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.