MMsINC Database Search


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MMsINC code: MMs03470365

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O(c1ccc(cc1)CNc1cc2c(nc(nc2N)N)nc1)c1ccccc1

InChI:

InChI=1/C20H18N6O/c21-18-17-10-14(12-24-19(17)26-20(22)25-18)23-11-13-6-8-16(9-7-13)27-15-4-2-1-3-5-15/h1-10,12,23H,11H2,(H4,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0989 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.81517	SlogP: 3.86	Reactive groups: 0

Topological Properties
Globularity: 0.0191022	Sterimol/B1: 3.11466	Sterimol/B2: 3.61816	Sterimol/B3: 3.62628
Sterimol/B4: 5.44613	Sterimol/L: 21.629

Surface and Volume Properties
Accessible surface: 638.801	Positive charged surface: 408.567	Negative charged surface: 224.82	Volume: 338.5
Hydrophobic surface: 412.728	Hydrophilic surface: 226.073

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.