MMsINC Database Search


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MMsINC code: MMs01746326

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C(NN)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1

InChI:

InChI=1/C18H14N4O/c19-22-18(23)15-10-13-12-8-4-5-9-14(12)20-17(13)16(21-15)11-6-2-1-3-7-11/h1-10,20H,19H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.193 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -5.04347	SlogP: 2.9866	Reactive groups: 0

Topological Properties
Globularity: 0.022708	Sterimol/B1: 2.44536	Sterimol/B2: 2.76202	Sterimol/B3: 2.77747
Sterimol/B4: 10.2858	Sterimol/L: 13.9396

Surface and Volume Properties
Accessible surface: 538.555	Positive charged surface: 283.113	Negative charged surface: 239.328	Volume: 285.5
Hydrophobic surface: 384.392	Hydrophilic surface: 154.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.