MMsINC Database Search


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MMsINC code: MMs01004887

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(NCc1cccnc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C16H14N4O/c21-16(18-11-12-5-4-8-17-10-12)15-9-14(19-20-15)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8443 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.02491	SlogP: 2.6681	Reactive groups: 0

Topological Properties
Globularity: 0.0268162	Sterimol/B1: 3.47568	Sterimol/B2: 3.61373	Sterimol/B3: 3.75613
Sterimol/B4: 4.43477	Sterimol/L: 18.2725

Surface and Volume Properties
Accessible surface: 537.808	Positive charged surface: 325.33	Negative charged surface: 212.478	Volume: 270.5
Hydrophobic surface: 407.568	Hydrophilic surface: 130.24

Pharmacophoric Properties
Hydrogen bond donors: 3	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.