MMsINC Database Search


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MMsINC code: MMs00402435

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O(C)c1cc2ncc(NC(=O)NCCCn3ccnc3)c(O)c2cc1

InChI:

InChI=1/C17H19N5O3/c1-25-12-3-4-13-14(9-12)20-10-15(16(13)23)21-17(24)19-5-2-7-22-8-6-18-11-22/h3-4,6,8-11H,2,5,7H2,1H3,(H,20,23)(H2,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.1995	SlogP: 2.6237	Reactive groups: 0

Topological Properties
Globularity: 0.017092	Sterimol/B1: 2.87354	Sterimol/B2: 3.56593	Sterimol/B3: 3.88584
Sterimol/B4: 4.01407	Sterimol/L: 22.038

Surface and Volume Properties
Accessible surface: 622.471	Positive charged surface: 475.043	Negative charged surface: 141.686	Volume: 318.25
Hydrophobic surface: 452.281	Hydrophilic surface: 170.19

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.