MMsINC Database Search


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MMsINC code: MMs02876799

Type: Neutral
Formula: C₉H₁₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NN(C)C)ccc1Cl

InChI:

InChI=1/C9H11Cl2N3O/c1-14(2)13-9(15)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6114 kcal/mol

Physical Properties
Molecular Weight: 248.113 g/mol	logS: -2.66964	SlogP: 2.5915	Reactive groups: 0

Topological Properties
Globularity: 0.0664339	Sterimol/B1: 2.15549	Sterimol/B2: 3.22184	Sterimol/B3: 4.23049
Sterimol/B4: 5.13675	Sterimol/L: 13.7515

Surface and Volume Properties
Accessible surface: 448.461	Positive charged surface: 255.227	Negative charged surface: 193.234	Volume: 210.625
Hydrophobic surface: 384.75	Hydrophilic surface: 63.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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.