MMsINC Database Search


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MMsINC code: MMs03198783

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

Oc1[nH]c2c(cccc2)c1N=NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N4O2/c24-17(10-9-12-11-20-15-7-3-1-5-13(12)15)22-23-18-14-6-2-4-8-16(14)21-19(18)25/h1-8,11,20-21,25H,9-10H2/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8287 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.08153	SlogP: 4.59787	Reactive groups: 0

Topological Properties
Globularity: 0.0588197	Sterimol/B1: 2.36844	Sterimol/B2: 2.37908	Sterimol/B3: 5.47807
Sterimol/B4: 5.4928	Sterimol/L: 19.2618

Surface and Volume Properties
Accessible surface: 607.391	Positive charged surface: 337.161	Negative charged surface: 260.106	Volume: 312.125
Hydrophobic surface: 449.834	Hydrophilic surface: 157.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.