MMsINC Database Search


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MMsINC code: MMs02182870

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(N)c1c(nn(c1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N4O/c17-15-13(16(18)21)14(11-7-3-1-4-8-11)19-20(15)12-9-5-2-6-10-12/h1-10H,17H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7042 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.21823	SlogP: 2.2204	Reactive groups: 0

Topological Properties
Globularity: 0.053814	Sterimol/B1: 2.89273	Sterimol/B2: 2.9407	Sterimol/B3: 3.23878
Sterimol/B4: 6.78904	Sterimol/L: 15.1776

Surface and Volume Properties
Accessible surface: 513.773	Positive charged surface: 277.03	Negative charged surface: 236.743	Volume: 266.25
Hydrophobic surface: 368.154	Hydrophilic surface: 145.619

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.