MMsINC Database Search


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MMsINC code: MMs01959756

Type: Neutral
Formula: C₁₉H₁₇N₅O₃

SMILES:

O=C1N(CCCC(=O)Nc2[nH]c3c(n2)cccc3)C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H17N5O3/c25-16(23-18-20-14-8-3-4-9-15(14)21-18)10-5-11-24-17(26)12-6-1-2-7-13(12)22-19(24)27/h1-4,6-9H,5,10-11H2,(H,22,27)(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.216 kcal/mol

Physical Properties
Molecular Weight: 363.377 g/mol	logS: -4.93347	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0432846	Sterimol/B1: 2.81157	Sterimol/B2: 2.82926	Sterimol/B3: 5.30918
Sterimol/B4: 6.02687	Sterimol/L: 20.3025

Surface and Volume Properties
Accessible surface: 619.711	Positive charged surface: 372.918	Negative charged surface: 246.793	Volume: 328.25
Hydrophobic surface: 428.364	Hydrophilic surface: 191.347

Pharmacophoric Properties
Hydrogen bond donors: 4	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.