MMsINC Database Search


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MMsINC code: MMs02456418

Type: Neutral
Formula: C₉H₁₁ClN₄O₂

SMILES:

Clc1[nH]c2c(n1)N(CC)C(=O)N(CC)C2=O

InChI:

InChI=1/C9H11ClN4O2/c1-3-13-6-5(11-8(10)12-6)7(15)14(4-2)9(13)16/h3-4H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.4354 kcal/mol

Physical Properties
Molecular Weight: 242.666 g/mol	logS: -2.78477	SlogP: 1.4851	Reactive groups: 0

Topological Properties
Globularity: 0.0992993	Sterimol/B1: 2.26081	Sterimol/B2: 2.29087	Sterimol/B3: 3.45735
Sterimol/B4: 7.99039	Sterimol/L: 11.8178

Surface and Volume Properties
Accessible surface: 419.784	Positive charged surface: 238.551	Negative charged surface: 181.233	Volume: 204.25
Hydrophobic surface: 256.536	Hydrophilic surface: 163.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.