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MMsINC code: MMs03767935

Type: Neutral
Formula: C₁₁H₁₂ClN₃O

SMILES:

Clc1cc2CNC(CN3c2c(NC3=O)c1)C

InChI:

InChI=1/C11H12ClN3O/c1-6-5-15-10-7(4-13-6)2-8(12)3-9(10)14-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,14,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7934 kcal/mol

Physical Properties
Molecular Weight: 237.69 g/mol	logS: -2.4514	SlogP: 2.45	Reactive groups: 0

Topological Properties
Globularity: 0.0669213	Sterimol/B1: 2.96955	Sterimol/B2: 3.06457	Sterimol/B3: 4.18015
Sterimol/B4: 5.41868	Sterimol/L: 12.3757

Surface and Volume Properties
Accessible surface: 410.03	Positive charged surface: 243.403	Negative charged surface: 166.628	Volume: 207.375
Hydrophobic surface: 281.095	Hydrophilic surface: 128.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03767936
PUBCHEM-ZINC06495312