MMsINC Database Search


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MMsINC code: MMs01746006

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\NC(=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H14N4O2/c1-22-10-13(11-6-3-5-9-15(11)22)17(23)21-20-16-12-7-2-4-8-14(12)19-18(16)24/h2-10H,1H3,(H,21,23)(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9454 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -4.37179	SlogP: 2.6237	Reactive groups: 0

Topological Properties
Globularity: 0.00199986	Sterimol/B1: 2.10665	Sterimol/B2: 2.20297	Sterimol/B3: 2.51271
Sterimol/B4: 7.71247	Sterimol/L: 18.0348

Surface and Volume Properties
Accessible surface: 561.508	Positive charged surface: 321.29	Negative charged surface: 234.378	Volume: 293.375
Hydrophobic surface: 414.462	Hydrophilic surface: 147.046

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.