MMsINC Database Search


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MMsINC code: MMs01759974

Type: Neutral
Formula: C₁₆H₁₃N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1[nH]nc(c1)C)CC#C

InChI:

InChI=1/C16H13N5O2/c1-3-8-21-13-7-5-4-6-11(13)14(16(21)23)19-20-15(22)12-9-10(2)17-18-12/h1,4-7,9H,8H2,2H3,(H,17,18)(H,20,22)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9272 kcal/mol

Physical Properties
Molecular Weight: 307.313 g/mol	logS: -3.90289	SlogP: 0.832028	Reactive groups: 0

Topological Properties
Globularity: 0.0241781	Sterimol/B1: 2.90786	Sterimol/B2: 3.8612	Sterimol/B3: 5.41104
Sterimol/B4: 5.47611	Sterimol/L: 16.9979

Surface and Volume Properties
Accessible surface: 561.827	Positive charged surface: 294.028	Negative charged surface: 267.799	Volume: 287.875
Hydrophobic surface: 389.173	Hydrophilic surface: 172.654

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.