MMsINC Database Search


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MMsINC code: MMs03397635

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1nc[nH]c1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H15N5O2/c1-11-5-4-6-12(9-11)21-16(23)14-15(20-10-19-14)17(24)22-13-7-2-3-8-18-13/h2-10H,1H3,(H,19,20)(H,21,23)(H,18,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2352 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -3.76196	SlogP: 2.61772	Reactive groups: 0

Topological Properties
Globularity: 0.0212013	Sterimol/B1: 2.37734	Sterimol/B2: 4.11548	Sterimol/B3: 4.45786
Sterimol/B4: 7.31243	Sterimol/L: 17.8185

Surface and Volume Properties
Accessible surface: 576.128	Positive charged surface: 384.077	Negative charged surface: 192.051	Volume: 297.75
Hydrophobic surface: 453.048	Hydrophilic surface: 123.08

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.