MMsINC Database Search


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MMsINC code: MMs01340645

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C(NCc1ncccc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N4O/c20-15(17-10-11-5-3-4-8-16-11)9-14-18-12-6-1-2-7-13(12)19-14/h1-8H,9-10H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5393 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -2.50668	SlogP: 2.08317	Reactive groups: 0

Topological Properties
Globularity: 0.0348604	Sterimol/B1: 2.84914	Sterimol/B2: 3.45397	Sterimol/B3: 3.95205
Sterimol/B4: 4.37065	Sterimol/L: 17.9743

Surface and Volume Properties
Accessible surface: 532.409	Positive charged surface: 346.103	Negative charged surface: 186.306	Volume: 257.375
Hydrophobic surface: 425.416	Hydrophilic surface: 106.993

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.