MMsINC Database Search


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MMsINC code: MMs01207339

Type: Neutral
Formula: C₁₄H₁₈ClN₃

SMILES:

Clc1cc2nc(nc(NC(CC)C)c2cc1)CC

InChI:

InChI=1/C14H18ClN3/c1-4-9(3)16-14-11-7-6-10(15)8-12(11)17-13(5-2)18-14/h6-9H,4-5H2,1-3H3,(H,16,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1585 kcal/mol

Physical Properties
Molecular Weight: 263.772 g/mol	logS: -4.02668	SlogP: 4.05597	Reactive groups: 0

Topological Properties
Globularity: 0.169881	Sterimol/B1: 2.56524	Sterimol/B2: 2.70175	Sterimol/B3: 4.8708
Sterimol/B4: 9.4902	Sterimol/L: 12.7975

Surface and Volume Properties
Accessible surface: 519.057	Positive charged surface: 304.339	Negative charged surface: 208.231	Volume: 262.75
Hydrophobic surface: 421.829	Hydrophilic surface: 97.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.