MMsINC Database Search


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MMsINC code: MMs01525452

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(CC)c1ccccc1NC(=O)CN1N=Nc2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0794 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.12874	SlogP: 3.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0561605	Sterimol/B1: 2.08108	Sterimol/B2: 3.73059	Sterimol/B3: 4.01063
Sterimol/B4: 8.16119	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 596.052	Positive charged surface: 350.918	Negative charged surface: 245.134	Volume: 298.25
Hydrophobic surface: 493.044	Hydrophilic surface: 103.008

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: no related molecules available.