MMsINC Database Search


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MMsINC code: MMs01692401

Type: Neutral
Formula: C₁₅H₁₁N₇O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1ccccc1-n1nnnc1

InChI:

InChI=1/C15H11N7O/c23-14(19-15-17-11-6-2-3-7-12(11)18-15)10-5-1-4-8-13(10)22-9-16-20-21-22/h1-9H,(H2,17,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4936 kcal/mol

Physical Properties
Molecular Weight: 305.301 g/mol	logS: -4.04476	SlogP: 1.7909	Reactive groups: 0

Topological Properties
Globularity: 0.0335618	Sterimol/B1: 2.49389	Sterimol/B2: 2.65887	Sterimol/B3: 3.54981
Sterimol/B4: 7.82178	Sterimol/L: 15.9236

Surface and Volume Properties
Accessible surface: 514.791	Positive charged surface: 258.791	Negative charged surface: 222.986	Volume: 271.125
Hydrophobic surface: 397.281	Hydrophilic surface: 117.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.