MMsINC Database Search


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MMsINC code: MMs02815773

Type: Neutral
Formula: C₁₀H₁₁ClN₄

SMILES:

Clc1cc2nc(nc(N)c2cc1)N(C)C

InChI:

InChI=1/C10H11ClN4/c1-15(2)10-13-8-5-6(11)3-4-7(8)9(12)14-10/h3-5H,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2972 kcal/mol

Physical Properties
Molecular Weight: 222.679 g/mol	logS: -3.43	SlogP: 1.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0156952	Sterimol/B1: 2.51317	Sterimol/B2: 2.51337	Sterimol/B3: 3.25337
Sterimol/B4: 6.58368	Sterimol/L: 12.3385

Surface and Volume Properties
Accessible surface: 420.203	Positive charged surface: 281.673	Negative charged surface: 133.22	Volume: 203.875
Hydrophobic surface: 326.122	Hydrophilic surface: 94.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.