MMsINC Database Search


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MMsINC code: MMs03885150

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3NC)-c2ccccc2)cc1

InChI:

InChI=1/C20H18N4O/c1-21-19-18-17(14-6-4-3-5-7-14)12-24(20(18)23-13-22-19)15-8-10-16(25-2)11-9-15/h3-13H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0544 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.11705	SlogP: 4.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0472223	Sterimol/B1: 2.91231	Sterimol/B2: 3.1532	Sterimol/B3: 3.63658
Sterimol/B4: 8.25869	Sterimol/L: 17.0716

Surface and Volume Properties
Accessible surface: 590.304	Positive charged surface: 414.731	Negative charged surface: 170.159	Volume: 325.25
Hydrophobic surface: 512.78	Hydrophilic surface: 77.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.