MMsINC Database Search


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MMsINC code: MMs02293707

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

O=C1NC=C(N=C1c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H14N4O/c25-20-19(15-10-22-17-8-4-2-6-13(15)17)24-18(11-23-20)14-9-21-16-7-3-1-5-12(14)16/h1-11,21-22H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.674 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -4.79179	SlogP: 3.5667	Reactive groups: 0

Topological Properties
Globularity: 0.000855203	Sterimol/B1: 2.097	Sterimol/B2: 2.47286	Sterimol/B3: 4.8419
Sterimol/B4: 5.74375	Sterimol/L: 16.7671

Surface and Volume Properties
Accessible surface: 540.782	Positive charged surface: 268.224	Negative charged surface: 261.379	Volume: 306.75
Hydrophobic surface: 362.23	Hydrophilic surface: 178.552

Pharmacophoric Properties
Hydrogen bond donors: 3	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.