MMsINC Database Search


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MMsINC code: MMs00596866

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

O=C(N\N=C\c1ncccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C16H13N5O/c22-16(21-18-11-13-8-4-5-9-17-13)15-10-14(19-20-15)12-6-2-1-3-7-12/h1-11H,(H,19,20)(H,21,22)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2771 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -3.41707	SlogP: 2.2356	Reactive groups: 0

Topological Properties
Globularity: 8.11014e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09915	Sterimol/B3: 3.80833
Sterimol/B4: 4.0725	Sterimol/L: 20.0353

Surface and Volume Properties
Accessible surface: 566.175	Positive charged surface: 324.38	Negative charged surface: 241.795	Volume: 279.25
Hydrophobic surface: 398.692	Hydrophilic surface: 167.483

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.