MMsINC Database Search


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MMsINC code: MMs02295546

Type: Neutral
Formula: C₁₅H₁₆ClN₅O₂

SMILES:

Clc1ncnc2n(cnc12)-c1ccc(N(CCO)CCO)cc1

InChI:

InChI=1/C15H16ClN5O2/c16-14-13-15(18-9-17-14)21(10-19-13)12-3-1-11(2-4-12)20(5-7-22)6-8-23/h1-4,9-10,22-23H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.487 kcal/mol

Physical Properties
Molecular Weight: 333.779 g/mol	logS: -3.75769	SlogP: 1.2599	Reactive groups: 0

Topological Properties
Globularity: 0.0545655	Sterimol/B1: 2.49871	Sterimol/B2: 3.04785	Sterimol/B3: 3.85736
Sterimol/B4: 6.16325	Sterimol/L: 16.4252

Surface and Volume Properties
Accessible surface: 556.545	Positive charged surface: 377.202	Negative charged surface: 179.344	Volume: 297.375
Hydrophobic surface: 368.119	Hydrophilic surface: 188.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.