MMsINC Database Search


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MMsINC code: MMs02082168

Type: Neutral
Formula: C₁₄H₁₅FN₆

SMILES:

Fc1ccc(cc1)CCNc1ncnc2n(nnc12)CC

InChI:

InChI=1/C14H15FN6/c1-2-21-14-12(19-20-21)13(17-9-18-14)16-8-7-10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.601 kcal/mol

Physical Properties
Molecular Weight: 286.314 g/mol	logS: -3.27731	SlogP: 2.30127	Reactive groups: 0

Topological Properties
Globularity: 0.0504496	Sterimol/B1: 2.83016	Sterimol/B2: 3.92285	Sterimol/B3: 4.44182
Sterimol/B4: 4.52419	Sterimol/L: 18.0909

Surface and Volume Properties
Accessible surface: 539.938	Positive charged surface: 343.31	Negative charged surface: 196.628	Volume: 267
Hydrophobic surface: 382.056	Hydrophilic surface: 157.882

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.