MMsINC Database Search


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MMsINC code: MMs01903310

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₄

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(C(=O)C=1O)c1ncccn1)c1ccc(O)cc1

InChI:

InChI=1/C21H14ClN3O4/c22-14-6-2-13(3-7-14)18(27)16-17(12-4-8-15(26)9-5-12)25(20(29)19(16)28)21-23-10-1-11-24-21/h1-11,17,26,28H/t17-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6144 kcal/mol

Physical Properties
Molecular Weight: 407.813 g/mol	logS: -5.5634	SlogP: 3.714	Reactive groups: 1

Topological Properties
Globularity: 0.248881	Sterimol/B1: 2.88325	Sterimol/B2: 3.11143	Sterimol/B3: 6.69006
Sterimol/B4: 8.4511	Sterimol/L: 15.5982

Surface and Volume Properties
Accessible surface: 630.016	Positive charged surface: 343.213	Negative charged surface: 286.803	Volume: 353.5
Hydrophobic surface: 457.711	Hydrophilic surface: 172.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01903311
IBS-ZINC04870546