MMsINC Database Search


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MMsINC code: MMs00367392

Type: Neutral
Formula: C₂₁H₁₈N₆O₂

SMILES:

O(C)c1ccccc1CNc1nc(nn1C(=O)c1cccnc1)-c1cccnc1

InChI:

InChI=1/C21H18N6O2/c1-29-18-9-3-2-6-15(18)14-24-21-25-19(16-7-4-10-22-12-16)26-27(21)20(28)17-8-5-11-23-13-17/h2-13H,14H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.319 kcal/mol

Physical Properties
Molecular Weight: 386.415 g/mol	logS: -4.41846	SlogP: 3.3107	Reactive groups: 0

Topological Properties
Globularity: 0.0973579	Sterimol/B1: 2.40221	Sterimol/B2: 6.60679	Sterimol/B3: 7.05198
Sterimol/B4: 7.29671	Sterimol/L: 16.5734

Surface and Volume Properties
Accessible surface: 671.846	Positive charged surface: 472.292	Negative charged surface: 199.554	Volume: 363.25
Hydrophobic surface: 562.657	Hydrophilic surface: 109.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.