MMsINC Database Search


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MMsINC code: MMs01941720

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(Nc1ccc(Nc2ncnc3n(ncc23)Cc2ccccc2)cc1)C

InChI:

InChI=1/C20H18N6O/c1-14(27)24-16-7-9-17(10-8-16)25-19-18-11-23-26(20(18)22-13-21-19)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,27)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.191 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.1379	SlogP: 3.843	Reactive groups: 0

Topological Properties
Globularity: 0.0393147	Sterimol/B1: 3.31774	Sterimol/B2: 3.41258	Sterimol/B3: 4.1197
Sterimol/B4: 6.22673	Sterimol/L: 19.3097

Surface and Volume Properties
Accessible surface: 626.212	Positive charged surface: 414.063	Negative charged surface: 207.433	Volume: 341.25
Hydrophobic surface: 493.02	Hydrophilic surface: 133.192

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.