MMsINC Database Search


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MMsINC code: MMs02679697

Type: Neutral
Formula: C₁₇H₁₇ClN₄O

SMILES:

ClC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1cccnc1

InChI:

InChI=1/C17H17ClN4O/c18-13-5-6-15-21-16(12-3-1-7-19-9-12)17(22(15)11-13)20-10-14-4-2-8-23-14/h1,3,5-7,9,11,14,20H,2,4,8,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.54 kcal/mol

Physical Properties
Molecular Weight: 328.803 g/mol	logS: -3.38633	SlogP: 3.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0429634	Sterimol/B1: 2.75801	Sterimol/B2: 3.53863	Sterimol/B3: 3.58401
Sterimol/B4: 9.56848	Sterimol/L: 14.3111

Surface and Volume Properties
Accessible surface: 565.07	Positive charged surface: 346.964	Negative charged surface: 218.105	Volume: 303
Hydrophobic surface: 520.676	Hydrophilic surface: 44.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.