MMsINC Database Search


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MMsINC code: MMs01750403

Type: Neutral
Formula: C₁₆H₁₀FN₅O

SMILES:

Fc1cc2c3N=CN(\N=C\c4cccnc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H10FN5O/c17-11-3-4-13-12(6-11)14-15(21-13)16(23)22(9-19-14)20-8-10-2-1-5-18-7-10/h1-9,21H/b20-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8289 kcal/mol

Physical Properties
Molecular Weight: 307.288 g/mol	logS: -3.46854	SlogP: 2.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0003815	Sterimol/B1: 2.097	Sterimol/B2: 2.25821	Sterimol/B3: 3.26438
Sterimol/B4: 4.92606	Sterimol/L: 18.2002

Surface and Volume Properties
Accessible surface: 514.83	Positive charged surface: 303.4	Negative charged surface: 206.263	Volume: 268.75
Hydrophobic surface: 368.605	Hydrophilic surface: 146.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.