MMsINC Database Search


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MMsINC code: MMs02609431

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(NCc1ncccc1)c1cc2c(nc1C)ccnc2

InChI:

InChI=1/C16H14N4O/c1-11-14(8-12-9-17-7-5-15(12)20-11)16(21)19-10-13-4-2-3-6-18-13/h2-9H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9253 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -1.83748	SlogP: 2.52962	Reactive groups: 0

Topological Properties
Globularity: 0.0465849	Sterimol/B1: 1.969	Sterimol/B2: 3.61689	Sterimol/B3: 3.75239
Sterimol/B4: 8.01401	Sterimol/L: 15.3613

Surface and Volume Properties
Accessible surface: 516.066	Positive charged surface: 355.599	Negative charged surface: 154.905	Volume: 267.5
Hydrophobic surface: 436.572	Hydrophilic surface: 79.494

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.