MMsINC Database Search


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MMsINC code: MMs03580425

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

OC=1N(c2ccccc2C)C(=O)c2c(cccc2)C=1\C=N\c1ncccn1

InChI:

InChI=1/C21H16N4O2/c1-14-7-2-5-10-18(14)25-19(26)16-9-4-3-8-15(16)17(20(25)27)13-24-21-22-11-6-12-23-21/h2-13,27H,1H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.812 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.23298	SlogP: 4.07452	Reactive groups: 0

Topological Properties
Globularity: 0.0767751	Sterimol/B1: 2.2119	Sterimol/B2: 4.83941	Sterimol/B3: 6.27645
Sterimol/B4: 7.46289	Sterimol/L: 16.6496

Surface and Volume Properties
Accessible surface: 597.853	Positive charged surface: 368.334	Negative charged surface: 229.52	Volume: 333.625
Hydrophobic surface: 496.443	Hydrophilic surface: 101.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.