MMsINC Database Search


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MMsINC code: MMs02699383

Type: Neutral
Formula: C₁₆H₁₃N₅O₃

SMILES:

O(C)c1ccc(cc1)-c1c2c(nc(N)c1C#N)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H13N5O3/c1-21-14-12(15(22)20-16(21)23)11(10(7-17)13(18)19-14)8-3-5-9(24-2)6-4-8/h3-6H,1-2H3,(H2,18,19)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6655 kcal/mol

Physical Properties
Molecular Weight: 323.312 g/mol	logS: -3.74486	SlogP: 1.51068	Reactive groups: 0

Topological Properties
Globularity: 0.0562499	Sterimol/B1: 3.0409	Sterimol/B2: 3.80611	Sterimol/B3: 4.1203
Sterimol/B4: 7.02419	Sterimol/L: 15.2732

Surface and Volume Properties
Accessible surface: 525.849	Positive charged surface: 368.214	Negative charged surface: 156.264	Volume: 282.625
Hydrophobic surface: 278.749	Hydrophilic surface: 247.1

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.