MMsINC Database Search


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MMsINC code: MMs02384058

Type: Neutral
Formula: C₁₁H₁₃Cl₂N₅

SMILES:

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

InChI:

InChI=1/C11H13Cl2N5/c1-2-9-16-10(14)17-11(15)18(9)6-3-4-7(12)8(13)5-6/h3-5,9H,2H2,1H3,(H4,14,15,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.6409 kcal/mol

Physical Properties
Molecular Weight: 286.166 g/mol	logS: -3.97938	SlogP: 2.1789	Reactive groups: 0

Topological Properties
Globularity: 0.165207	Sterimol/B1: 2.23098	Sterimol/B2: 3.56179	Sterimol/B3: 4.21215
Sterimol/B4: 6.85743	Sterimol/L: 13.2345

Surface and Volume Properties
Accessible surface: 483.797	Positive charged surface: 257.908	Negative charged surface: 225.889	Volume: 246.125
Hydrophobic surface: 304.191	Hydrophilic surface: 179.606

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.