MMsINC Database Search


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MMsINC code: MMs01350033

Type: Neutral
Formula: C₁₃H₁₉ClN₄O₂

SMILES:

ClCc1nc2N(CCCC)C(=O)NC(=O)c2n1CCC

InChI:

InChI=1/C13H19ClN4O2/c1-3-5-7-18-11-10(12(19)16-13(18)20)17(6-4-2)9(8-14)15-11/h3-8H2,1-2H3,(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.9928 kcal/mol

Physical Properties
Molecular Weight: 298.774 g/mol	logS: -2.93816	SlogP: 3.0346	Reactive groups: 1

Topological Properties
Globularity: 0.0947409	Sterimol/B1: 2.38823	Sterimol/B2: 4.34052	Sterimol/B3: 4.72838
Sterimol/B4: 6.41567	Sterimol/L: 14.9734

Surface and Volume Properties
Accessible surface: 522.928	Positive charged surface: 341.48	Negative charged surface: 181.448	Volume: 276.875
Hydrophobic surface: 286.73	Hydrophilic surface: 236.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.