MMsINC Database Search


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MMsINC code: MMs01027956

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)CN1N=Cn2c(ccc2)C1=O

InChI:

InChI=1/C17H18N4O3/c1-2-24-14-7-5-13(6-8-14)10-18-16(22)11-21-17(23)15-4-3-9-20(15)12-19-21/h3-9,12H,2,10-11H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1552 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.87235	SlogP: 1.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0241563	Sterimol/B1: 2.64141	Sterimol/B2: 4.03717	Sterimol/B3: 4.07681
Sterimol/B4: 4.38299	Sterimol/L: 20.9016

Surface and Volume Properties
Accessible surface: 611.191	Positive charged surface: 387.713	Negative charged surface: 223.479	Volume: 307.25
Hydrophobic surface: 422.767	Hydrophilic surface: 188.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.