MMsINC Database Search


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MMsINC code: MMs02769105

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Nc1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C21H18N4O/c1-13-14(2)23-20-12-16(10-11-19(20)22-13)24-21(26)25-18-9-5-7-15-6-3-4-8-17(15)18/h3-12H,1-2H3,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.941 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.05591	SlogP: 5.04384	Reactive groups: 0

Topological Properties
Globularity: 0.026445	Sterimol/B1: 2.68632	Sterimol/B2: 3.7259	Sterimol/B3: 4.05842
Sterimol/B4: 5.58157	Sterimol/L: 19.1867

Surface and Volume Properties
Accessible surface: 614.266	Positive charged surface: 364.433	Negative charged surface: 239.597	Volume: 331.75
Hydrophobic surface: 525.248	Hydrophilic surface: 89.018

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.