MMsINC Database Search


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MMsINC code: MMs00631387

Type: Neutral
Formula: C₁₆H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)-c1c2c(ncc1)cccc2)C

InChI:

InChI=1/C16H13N5O2/c1-20-14-12(15(22)21(2)16(20)23)18-13(19-14)10-7-8-17-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2203 kcal/mol

Physical Properties
Molecular Weight: 307.313 g/mol	logS: -4.06852	SlogP: 2.2667	Reactive groups: 0

Topological Properties
Globularity: 0.00670356	Sterimol/B1: 2.04567	Sterimol/B2: 2.36483	Sterimol/B3: 2.51221
Sterimol/B4: 7.9538	Sterimol/L: 15.1814

Surface and Volume Properties
Accessible surface: 507.539	Positive charged surface: 342.392	Negative charged surface: 159.611	Volume: 277.25
Hydrophobic surface: 378.494	Hydrophilic surface: 129.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.