MMsINC Database Search


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MMsINC code: MMs02306306

Type: Neutral
Formula: C₁₄H₁₄FN₅

SMILES:

Fc1nc(N(C)C)c2ncn(c2n1)Cc1ccccc1

InChI:

InChI=1/C14H14FN5/c1-19(2)12-11-13(18-14(15)17-12)20(9-16-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0463 kcal/mol

Physical Properties
Molecular Weight: 271.299 g/mol	logS: -4.26924	SlogP: 2.3461	Reactive groups: 1

Topological Properties
Globularity: 0.0924171	Sterimol/B1: 2.47456	Sterimol/B2: 3.92651	Sterimol/B3: 4.8245
Sterimol/B4: 5.39176	Sterimol/L: 13.9325

Surface and Volume Properties
Accessible surface: 489.616	Positive charged surface: 345.407	Negative charged surface: 144.209	Volume: 253.875
Hydrophobic surface: 423.791	Hydrophilic surface: 65.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.