MMsINC Database Search


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MMsINC code: MMs02621088

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1nccnc1)CCC

InChI:

InChI=1/C17H16N4O3/c1-2-9-21-12-6-4-3-5-11(12)15(22)14(17(21)24)16(23)20-13-10-18-7-8-19-13/h3-8,10,24H,2,9H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.126 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -2.33188	SlogP: 2.2976	Reactive groups: 1

Topological Properties
Globularity: 0.0468826	Sterimol/B1: 2.10323	Sterimol/B2: 2.86894	Sterimol/B3: 3.53806
Sterimol/B4: 9.18696	Sterimol/L: 16.1698

Surface and Volume Properties
Accessible surface: 550.662	Positive charged surface: 372.668	Negative charged surface: 177.994	Volume: 296.625
Hydrophobic surface: 383.552	Hydrophilic surface: 167.11

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.