MMsINC Database Search


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MMsINC code: MMs00077857

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2c(N=1)cccc2)c1ccccc1

InChI:

InChI=1/C18H14N4O2/c19-16-15(14(23)10-22(16)11-6-2-1-3-7-11)17-20-13-9-5-4-8-12(13)18(24)21-17/h1-9H,10,19H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8446 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -4.72167	SlogP: 1.7196	Reactive groups: 1

Topological Properties
Globularity: 0.0357215	Sterimol/B1: 3.37646	Sterimol/B2: 3.46095	Sterimol/B3: 3.47344
Sterimol/B4: 6.57671	Sterimol/L: 16.6798

Surface and Volume Properties
Accessible surface: 538.911	Positive charged surface: 315.164	Negative charged surface: 223.747	Volume: 290
Hydrophobic surface: 378.793	Hydrophilic surface: 160.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.