MMsINC Database Search


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MMsINC code: MMs00557904

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)NCc1ccncc1)c1ccccc1

InChI:

InChI=1/C21H18N4O2/c26-20(18-6-2-1-3-7-18)25-19(13-17-5-4-10-23-14-17)21(27)24-15-16-8-11-22-12-9-16/h1-14H,15H2,(H,24,27)(H,25,26)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.368 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -3.29447	SlogP: 2.8303	Reactive groups: 0

Topological Properties
Globularity: 0.07158	Sterimol/B1: 3.23765	Sterimol/B2: 4.05194	Sterimol/B3: 5.9322
Sterimol/B4: 6.10925	Sterimol/L: 16.7274

Surface and Volume Properties
Accessible surface: 617.931	Positive charged surface: 399.284	Negative charged surface: 218.647	Volume: 344.75
Hydrophobic surface: 527.598	Hydrophilic surface: 90.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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.