MMsINC Database Search


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MMsINC code: MMs02039042

Type: Neutral
Formula: C₁₀H₁₂BrClN₄O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC(CCl)C

InChI:

InChI=1/C10H12BrClN4O2/c1-5(3-12)4-16-6-7(13-9(16)11)15(2)10(18)14-8(6)17/h5H,3-4H2,1-2H3,(H,14,17,18)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.8818 kcal/mol

Physical Properties
Molecular Weight: 335.589 g/mol	logS: -3.65527	SlogP: 2.0865	Reactive groups: 1

Topological Properties
Globularity: 0.0794269	Sterimol/B1: 2.74492	Sterimol/B2: 4.12282	Sterimol/B3: 4.15448
Sterimol/B4: 5.50549	Sterimol/L: 13.3619

Surface and Volume Properties
Accessible surface: 460.471	Positive charged surface: 239.347	Negative charged surface: 221.123	Volume: 246.125
Hydrophobic surface: 245.319	Hydrophilic surface: 215.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.