MMsINC Database Search


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MMsINC code: MMs00742958

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)CCc1c(n[nH]c1C)C

InChI:

InChI=1/C16H17N5O2/c1-9-11(10(2)19-18-9)7-8-14(22)20-21-15-12-5-3-4-6-13(12)17-16(15)23/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,22)(H,17,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.687 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.19409	SlogP: 1.43171	Reactive groups: 0

Topological Properties
Globularity: 0.0961808	Sterimol/B1: 2.24954	Sterimol/B2: 3.15553	Sterimol/B3: 6.41343
Sterimol/B4: 6.50486	Sterimol/L: 15.8652

Surface and Volume Properties
Accessible surface: 564.154	Positive charged surface: 332.293	Negative charged surface: 231.861	Volume: 290.375
Hydrophobic surface: 350.353	Hydrophilic surface: 213.801

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.