MMsINC Database Search


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MMsINC code: MMs01911423

Type: Neutral
Formula: C₁₁H₁₁ClN₄O

SMILES:

Clc1cc(C)c(NC=2NC(=O)C(=NN=2)C)cc1

InChI:

InChI=1/C11H11ClN4O/c1-6-5-8(12)3-4-9(6)13-11-14-10(17)7(2)15-16-11/h3-5H,1-2H3,(H2,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.075 kcal/mol

Physical Properties
Molecular Weight: 250.689 g/mol	logS: -3.49927	SlogP: 1.92202	Reactive groups: 0

Topological Properties
Globularity: 0.0246445	Sterimol/B1: 1.969	Sterimol/B2: 2.29132	Sterimol/B3: 2.85803
Sterimol/B4: 6.91312	Sterimol/L: 13.7866

Surface and Volume Properties
Accessible surface: 446.171	Positive charged surface: 229.391	Negative charged surface: 216.779	Volume: 218.875
Hydrophobic surface: 320.304	Hydrophilic surface: 125.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.