MMsINC Database Search


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MMsINC code: MMs01250917

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1cc2c3N=CN(N\C=C\4/CCC(=CC/4)C)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H17FN4O/c1-11-2-4-12(5-3-11)9-21-23-10-20-16-14-8-13(19)6-7-15(14)22-17(16)18(23)24/h2,6-10,21-22H,3-5H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7143 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -3.64326	SlogP: 3.9413	Reactive groups: 0

Topological Properties
Globularity: 0.0425526	Sterimol/B1: 2.7746	Sterimol/B2: 3.29711	Sterimol/B3: 3.56233
Sterimol/B4: 5.46147	Sterimol/L: 18.5398

Surface and Volume Properties
Accessible surface: 571.871	Positive charged surface: 350.003	Negative charged surface: 216.188	Volume: 300.875
Hydrophobic surface: 435.08	Hydrophilic surface: 136.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.