MMsINC Database Search


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MMsINC code: MMs01732047

Type: Neutral
Formula: C₁₆H₁₃N₅O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)CNC(=O)c1cccnc1

InChI:

InChI=1/C16H13N5O3/c22-13(9-18-15(23)10-4-3-7-17-8-10)20-21-14-11-5-1-2-6-12(11)19-16(14)24/h1-8H,9H2,(H,18,23)(H,20,22)(H,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.521 kcal/mol

Physical Properties
Molecular Weight: 323.312 g/mol	logS: -3.10231	SlogP: 0.284	Reactive groups: 0

Topological Properties
Globularity: 0.00160108	Sterimol/B1: 2.37282	Sterimol/B2: 2.37729	Sterimol/B3: 2.5341
Sterimol/B4: 6.58573	Sterimol/L: 19.7454

Surface and Volume Properties
Accessible surface: 574.242	Positive charged surface: 347.988	Negative charged surface: 226.254	Volume: 288.125
Hydrophobic surface: 368.818	Hydrophilic surface: 205.424

Pharmacophoric Properties
Hydrogen bond donors: 3	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.