MMsINC Database Search


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MMsINC code: MMs02046009

Type: Neutral
Formula: C₁₄H₁₄FN₅O

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCCCO)cc1

InChI:

InChI=1/C14H14FN5O/c15-10-2-4-11(5-3-10)20-14-12(8-19-20)13(17-9-18-14)16-6-1-7-21/h2-5,8-9,21H,1,6-7H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2464 kcal/mol

Physical Properties
Molecular Weight: 287.298 g/mol	logS: -3.45476	SlogP: 1.7489	Reactive groups: 0

Topological Properties
Globularity: 0.0149838	Sterimol/B1: 2.16744	Sterimol/B2: 2.77155	Sterimol/B3: 3.03817
Sterimol/B4: 6.02365	Sterimol/L: 18.5628

Surface and Volume Properties
Accessible surface: 527.703	Positive charged surface: 361.399	Negative charged surface: 160.927	Volume: 261.875
Hydrophobic surface: 389.461	Hydrophilic surface: 138.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.