MMsINC Database Search


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MMsINC code: MMs00905974

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O(CCNC(=O)c1cc2nc3c4c([nH]c3nc2cc1)cccc4)C

InChI:

InChI=1/C18H16N4O2/c1-24-9-8-19-18(23)11-6-7-14-15(10-11)20-16-12-4-2-3-5-13(12)21-17(16)22-14/h2-7,10H,8-9H2,1H3,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8333 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.78785	SlogP: 2.6405	Reactive groups: 0

Topological Properties
Globularity: 0.00902804	Sterimol/B1: 2.39094	Sterimol/B2: 3.1226	Sterimol/B3: 3.50844
Sterimol/B4: 5.38141	Sterimol/L: 19.951

Surface and Volume Properties
Accessible surface: 583.35	Positive charged surface: 389.238	Negative charged surface: 188.345	Volume: 301.125
Hydrophobic surface: 462.077	Hydrophilic surface: 121.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.