MMsINC Database Search


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MMsINC code: MMs00854905

Type: Neutral
Formula: C₁₆H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)-c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C16H13N5O2/c1-20-14-12(15(22)21(2)16(20)23)18-13(19-14)11-8-7-9-5-3-4-6-10(9)17-11/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)=16.9949 kcal/mol

Physical Properties
Molecular Weight: 307.313 g/mol	logS: -4.03732	SlogP: 2.2667	Reactive groups: 0

Topological Properties
Globularity: 0.00495002	Sterimol/B1: 1.969	Sterimol/B2: 2.37487	Sterimol/B3: 2.5129
Sterimol/B4: 7.15674	Sterimol/L: 16.5675

Surface and Volume Properties
Accessible surface: 525.459	Positive charged surface: 346.307	Negative charged surface: 173.616	Volume: 276.25
Hydrophobic surface: 389.155	Hydrophilic surface: 136.304

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.