MMsINC Database Search


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MMsINC code: MMs02619139

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccn1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0965 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.0415	SlogP: 2.2976	Reactive groups: 1

Topological Properties
Globularity: 0.0516765	Sterimol/B1: 2.10355	Sterimol/B2: 3.2426	Sterimol/B3: 3.56076
Sterimol/B4: 9.20179	Sterimol/L: 16.1901

Surface and Volume Properties
Accessible surface: 556.222	Positive charged surface: 364.893	Negative charged surface: 191.328	Volume: 299.25
Hydrophobic surface: 394.336	Hydrophilic surface: 161.886

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.