MMsINC Database Search


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MMsINC code: MMs02409502

Type: Neutral
Formula: C₁₀H₁₁Cl₂N₅

SMILES:

Clc1cc(N2C(N=C(N=C2N)N)C)ccc1Cl

InChI:

InChI=1/C10H11Cl2N5/c1-5-15-9(13)16-10(14)17(5)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H4,13,14,15,16)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.4215 kcal/mol

Physical Properties
Molecular Weight: 272.139 g/mol	logS: -3.77761	SlogP: 1.7888	Reactive groups: 0

Topological Properties
Globularity: 0.169279	Sterimol/B1: 2.16165	Sterimol/B2: 3.41346	Sterimol/B3: 4.06213
Sterimol/B4: 7.07799	Sterimol/L: 13.5872

Surface and Volume Properties
Accessible surface: 457.377	Positive charged surface: 232.419	Negative charged surface: 224.958	Volume: 230.125
Hydrophobic surface: 272.3	Hydrophilic surface: 185.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.