MMsINC Database Search


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MMsINC code: MMs02247290

Type: Neutral
Formula: C₉H₁₁ClN₄O₂

SMILES:

Clc1nc2N(CC)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C9H11ClN4O2/c1-4-14-6-5(12(2)8(10)11-6)7(15)13(3)9(14)16/h4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.5289 kcal/mol

Physical Properties
Molecular Weight: 242.666 g/mol	logS: -2.35157	SlogP: 1.4646	Reactive groups: 0

Topological Properties
Globularity: 0.074104	Sterimol/B1: 2.05485	Sterimol/B2: 3.40415	Sterimol/B3: 3.75109
Sterimol/B4: 7.00281	Sterimol/L: 11.0552

Surface and Volume Properties
Accessible surface: 420.299	Positive charged surface: 275.387	Negative charged surface: 144.912	Volume: 206.375
Hydrophobic surface: 300.959	Hydrophilic surface: 119.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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.