MMsINC Database Search


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MMsINC code: MMs01012636

Type: Neutral
Formula: C₂₁H₁₈ClFN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=C(n2c(cc3cc(F)ccc23)C1=O)C

InChI:

InChI=1/C21H18ClFN4O2/c1-13-25-26(12-20(28)24-9-8-14-2-4-16(22)5-3-14)21(29)19-11-15-10-17(23)6-7-18(15)27(13)19/h2-7,10-11H,8-9,12H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4477 kcal/mol

Physical Properties
Molecular Weight: 412.852 g/mol	logS: -5.54326	SlogP: 3.42997	Reactive groups: 0

Topological Properties
Globularity: 0.0656537	Sterimol/B1: 2.31442	Sterimol/B2: 4.6175	Sterimol/B3: 4.76651
Sterimol/B4: 7.22588	Sterimol/L: 21.156

Surface and Volume Properties
Accessible surface: 669.699	Positive charged surface: 339.727	Negative charged surface: 324.495	Volume: 368.625
Hydrophobic surface: 560.694	Hydrophilic surface: 109.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.