MMsINC Database Search


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MMsINC code: MMs03612775

Type: Neutral
Formula: C₁₀H₁₄ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)N(CC)CC

InChI:

InChI=1/C10H14ClN3O/c1-3-14(4-2)10(15)13-9-6-5-8(11)7-12-9/h5-7H,3-4H2,1-2H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3746 kcal/mol

Physical Properties
Molecular Weight: 227.695 g/mol	logS: -1.76403	SlogP: 2.6087	Reactive groups: 0

Topological Properties
Globularity: 0.0638209	Sterimol/B1: 2.18527	Sterimol/B2: 2.26191	Sterimol/B3: 3.64262
Sterimol/B4: 6.57908	Sterimol/L: 13.6631

Surface and Volume Properties
Accessible surface: 446.836	Positive charged surface: 275.793	Negative charged surface: 171.043	Volume: 215.25
Hydrophobic surface: 359.588	Hydrophilic surface: 87.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.