MMsINC Database Search


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MMsINC code: MMs01043370

Type: Neutral
Formula: C₁₇H₁₇ClFN₅

SMILES:

Clc1cc(ccc1)C1N=C(N=C(N)N1CCc1ccc(F)cc1)N

InChI:

InChI=1/C17H17ClFN5/c18-13-3-1-2-12(10-13)15-22-16(20)23-17(21)24(15)9-8-11-4-6-14(19)7-5-11/h1-7,10,15H,8-9H2,(H4,20,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.3883 kcal/mol

Physical Properties
Molecular Weight: 345.809 g/mol	logS: -4.7845	SlogP: 2.76087	Reactive groups: 0

Topological Properties
Globularity: 0.148618	Sterimol/B1: 3.09123	Sterimol/B2: 4.1929	Sterimol/B3: 5.07352
Sterimol/B4: 7.31204	Sterimol/L: 15.5659

Surface and Volume Properties
Accessible surface: 584.759	Positive charged surface: 307.402	Negative charged surface: 277.357	Volume: 312.5
Hydrophobic surface: 430.994	Hydrophilic surface: 153.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.