MMsINC Database Search


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MMsINC code: MMs02374230

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O=C1n2c(N=NN1c1ccccc1)c(c1c2cccc1)C(OCC)=O

InChI:

InChI=1/C18H14N4O3/c1-2-25-17(23)15-13-10-6-7-11-14(13)21-16(15)19-20-22(18(21)24)12-8-4-3-5-9-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7705 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -4.86509	SlogP: 4.305	Reactive groups: 0

Topological Properties
Globularity: 0.0545392	Sterimol/B1: 2.12547	Sterimol/B2: 2.33756	Sterimol/B3: 4.88722
Sterimol/B4: 9.46375	Sterimol/L: 16.5419

Surface and Volume Properties
Accessible surface: 583.89	Positive charged surface: 294.45	Negative charged surface: 283.415	Volume: 302.75
Hydrophobic surface: 500.166	Hydrophilic surface: 83.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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.