MMsINC Database Search


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MMsINC code: MMs02433464

Type: Neutral
Formula: C₁₂H₁₅Cl₂N₅

SMILES:

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

InChI:

InChI=1/C12H15Cl2N5/c1-3-12(2)18-10(15)17-11(16)19(12)7-4-5-8(13)9(14)6-7/h4-6H,3H2,1-2H3,(H4,15,16,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.452 kcal/mol

Physical Properties
Molecular Weight: 300.193 g/mol	logS: -4.48182	SlogP: 2.569	Reactive groups: 0

Topological Properties
Globularity: 0.218449	Sterimol/B1: 2.12718	Sterimol/B2: 3.58426	Sterimol/B3: 4.27006
Sterimol/B4: 6.72492	Sterimol/L: 13.2051

Surface and Volume Properties
Accessible surface: 487.091	Positive charged surface: 261.884	Negative charged surface: 225.207	Volume: 262.125
Hydrophobic surface: 300.676	Hydrophilic surface: 186.415

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.