MMsINC Database Search


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MMsINC code: MMs02233833

Type: Neutral
Formula: C₁₃H₁₆ClN₇

SMILES:

Clc1ccc(cc1NN=NC)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C13H16ClN7/c1-3-9-11(12(15)19-13(16)18-9)7-4-5-8(14)10(6-7)20-21-17-2/h4-6H,3H2,1-2H3,(H,17,20)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4212 kcal/mol

Physical Properties
Molecular Weight: 305.773 g/mol	logS: -4.08456	SlogP: 2.93267	Reactive groups: 0

Topological Properties
Globularity: 0.231879	Sterimol/B1: 2.12693	Sterimol/B2: 4.38506	Sterimol/B3: 5.79959
Sterimol/B4: 6.79493	Sterimol/L: 14.0707

Surface and Volume Properties
Accessible surface: 544.238	Positive charged surface: 359.244	Negative charged surface: 183.613	Volume: 278.75
Hydrophobic surface: 323.562	Hydrophilic surface: 220.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.