MMsINC Database Search


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MMsINC code: MMs03453827

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c2c(nc(c1-c1ccc(N)cc1)-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C20H16N4/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19/h1-12H,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.454 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -4.9162	SlogP: 4.1282	Reactive groups: 0

Topological Properties
Globularity: 0.0337186	Sterimol/B1: 2.87499	Sterimol/B2: 3.00691	Sterimol/B3: 5.19348
Sterimol/B4: 6.5801	Sterimol/L: 14.0758

Surface and Volume Properties
Accessible surface: 543.513	Positive charged surface: 336.161	Negative charged surface: 202.697	Volume: 304.375
Hydrophobic surface: 384.123	Hydrophilic surface: 159.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.