MMsINC Database Search


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MMsINC code: MMs02308506

Type: Ionized
Formula: C₁₄H₂₂ClN₆O₂+

SMILES:

ClCC[NH+]1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C14H21ClN6O2/c1-17-10-11(18(2)14(23)19(3)12(10)22)16-13(17)21-8-6-20(5-4-15)7-9-21/h4-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7867 kcal/mol

Physical Properties
Molecular Weight: 341.823 g/mol	logS: -2.0051	SlogP: -0.6352	Reactive groups: 1

Topological Properties
Globularity: 0.0406333	Sterimol/B1: 2.19806	Sterimol/B2: 2.96504	Sterimol/B3: 3.87661
Sterimol/B4: 7.05622	Sterimol/L: 18.0905

Surface and Volume Properties
Accessible surface: 565.799	Positive charged surface: 438.298	Negative charged surface: 127.502	Volume: 313
Hydrophobic surface: 363.87	Hydrophilic surface: 201.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02308505
NCID-ZINC01672453