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MMsINC code: MMs01923636

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O1CCN(CC1)CCN1C=Nc2c([nH]c3cc(OC)ccc23)C1=O

InChI:

InChI=1/C17H20N4O3/c1-23-12-2-3-13-14(10-12)19-16-15(13)18-11-21(17(16)22)5-4-20-6-8-24-9-7-20/h2-3,10-11,19H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4185 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -2.66431	SlogP: 1.6243	Reactive groups: 0

Topological Properties
Globularity: 0.0309554	Sterimol/B1: 3.03606	Sterimol/B2: 3.78507	Sterimol/B3: 3.80258
Sterimol/B4: 3.87603	Sterimol/L: 19.5407

Surface and Volume Properties
Accessible surface: 582.55	Positive charged surface: 447.445	Negative charged surface: 129.127	Volume: 307.25
Hydrophobic surface: 457.907	Hydrophilic surface: 124.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01923637
IBS-ZINC05119980