MMsINC Database Search


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MMsINC code: MMs01695158

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(NC(C)c1ccc(-n2ccnc2)cc1)c1nn(nc1)-c1ccccc1

InChI:

InChI=1/C20H18N6O/c1-15(16-7-9-17(10-8-16)25-12-11-21-14-25)23-20(27)19-13-22-26(24-19)18-5-3-2-4-6-18/h2-15H,1H3,(H,23,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4449 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -3.7753	SlogP: 3.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0373068	Sterimol/B1: 2.27097	Sterimol/B2: 2.37683	Sterimol/B3: 4.66644
Sterimol/B4: 9.05681	Sterimol/L: 18.1366

Surface and Volume Properties
Accessible surface: 641.627	Positive charged surface: 371.626	Negative charged surface: 270.002	Volume: 345.625
Hydrophobic surface: 514.995	Hydrophilic surface: 126.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.