MMsINC Database Search


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MMsINC code: MMs00130351

Type: Neutral
Formula: C₁₆H₁₄N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)N)c1ccccc1

InChI:

InChI=1/C16H14N6O2/c17-14(23)10-22-20-15(19-21-22)12-8-4-5-9-13(12)18-16(24)11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,23)(H,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9009 kcal/mol

Physical Properties
Molecular Weight: 322.328 g/mol	logS: -4.16368	SlogP: 1.3441	Reactive groups: 0

Topological Properties
Globularity: 0.0275956	Sterimol/B1: 2.39976	Sterimol/B2: 3.0519	Sterimol/B3: 3.11945
Sterimol/B4: 9.62052	Sterimol/L: 16.1849

Surface and Volume Properties
Accessible surface: 558.913	Positive charged surface: 311.322	Negative charged surface: 247.591	Volume: 291.25
Hydrophobic surface: 373.241	Hydrophilic surface: 185.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.