MMsINC Database Search


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MMsINC code: MMs03281939

Type: Neutral
Formula: C₁₃H₁₇ClN₆O

SMILES:

Clc1nc(nc(n1)NC(CO)(C)C)NCc1cccnc1

InChI:

InChI=1/C13H17ClN6O/c1-13(2,8-21)20-12-18-10(14)17-11(19-12)16-7-9-4-3-5-15-6-9/h3-6,21H,7-8H2,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.6318 kcal/mol

Physical Properties
Molecular Weight: 308.773 g/mol	logS: -3.54427	SlogP: 1.9813	Reactive groups: 0

Topological Properties
Globularity: 0.0557282	Sterimol/B1: 2.31848	Sterimol/B2: 4.09156	Sterimol/B3: 5.03786
Sterimol/B4: 5.57069	Sterimol/L: 17.4679

Surface and Volume Properties
Accessible surface: 553.179	Positive charged surface: 366.897	Negative charged surface: 186.281	Volume: 281.375
Hydrophobic surface: 372.035	Hydrophilic surface: 181.144

Pharmacophoric Properties
Hydrogen bond donors: 3	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.