MMsINC Database Search


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MMsINC code: MMs02137395

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc2ncnc(N)c2c(c1)-c1ccccc1

InChI:

InChI=1/C20H16N4O/c1-25-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)18-19(21)22-12-23-20(18)24-17/h2-12H,1H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.934 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -7.01742	SlogP: 3.9496	Reactive groups: 0

Topological Properties
Globularity: 0.0312077	Sterimol/B1: 3.1878	Sterimol/B2: 3.41679	Sterimol/B3: 3.89666
Sterimol/B4: 8.02425	Sterimol/L: 15.7971

Surface and Volume Properties
Accessible surface: 564.231	Positive charged surface: 364.532	Negative charged surface: 188.368	Volume: 313.5
Hydrophobic surface: 421.426	Hydrophilic surface: 142.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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.