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MMsINC code: MMs01676950

Type: Neutral
Formula: C₁₆H₁₈ClN₄O₃+

SMILES:

Clc1[nH+]c2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc1OCC

InChI:

InChI=1/C16H17ClN4O3/c1-4-24-11-8-6-5-7-10(11)9-21-12-13(18-15(21)17)19(2)16(23)20(3)14(12)22/h5-8H,4,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.79288 kcal/mol

Physical Properties
Molecular Weight: 349.798 g/mol	logS: -4.14546	SlogP: 2.3108	Reactive groups: 0

Topological Properties
Globularity: 0.119024	Sterimol/B1: 2.53937	Sterimol/B2: 2.80283	Sterimol/B3: 5.18306
Sterimol/B4: 6.98104	Sterimol/L: 15.132

Surface and Volume Properties
Accessible surface: 556.309	Positive charged surface: 383.247	Negative charged surface: 173.062	Volume: 314.125
Hydrophobic surface: 425.662	Hydrophilic surface: 130.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs01676951
ENAMINE-ZINC06581543