MMsINC Database Search


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MMsINC code: MMs02635163

Type: Neutral
Formula: C₁₀H₁₄ClN₃O

SMILES:

Clc1ncccc1NC(=O)NC(C)(C)C

InChI:

InChI=1/C10H14ClN3O/c1-10(2,3)14-9(15)13-7-5-4-6-12-8(7)11/h4-6H,1-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9065 kcal/mol

Physical Properties
Molecular Weight: 227.695 g/mol	logS: -2.19723	SlogP: 2.655	Reactive groups: 0

Topological Properties
Globularity: 0.0822788	Sterimol/B1: 2.08458	Sterimol/B2: 3.39184	Sterimol/B3: 4.86792
Sterimol/B4: 5.54827	Sterimol/L: 13.4286

Surface and Volume Properties
Accessible surface: 430.649	Positive charged surface: 259.086	Negative charged surface: 171.563	Volume: 212
Hydrophobic surface: 313.825	Hydrophilic surface: 116.824

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.