MMsINC Database Search


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MMsINC code: MMs01027991

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)CN1N=C(n2c(ccc2)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0119 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.65622	SlogP: 1.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0256872	Sterimol/B1: 2.24972	Sterimol/B2: 3.17033	Sterimol/B3: 3.38133
Sterimol/B4: 7.22148	Sterimol/L: 19.7721

Surface and Volume Properties
Accessible surface: 600.466	Positive charged surface: 382.354	Negative charged surface: 218.112	Volume: 306.125
Hydrophobic surface: 458.887	Hydrophilic surface: 141.579

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.