MMsINC Database Search


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MMsINC code: MMs03110107

Type: Neutral
Formula: C₁₆H₁₄ClN₅

SMILES:

Clc1ccccc1-c1nc(NCc2ncc(nc2)C)ccn1

InChI:

InChI=1/C16H14ClN5/c1-11-8-20-12(9-19-11)10-21-15-6-7-18-16(22-15)13-4-2-3-5-14(13)17/h2-9H,10H2,1H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5279 kcal/mol

Physical Properties
Molecular Weight: 311.776 g/mol	logS: -3.53334	SlogP: 3.77392	Reactive groups: 0

Topological Properties
Globularity: 0.0245524	Sterimol/B1: 3.46156	Sterimol/B2: 3.47202	Sterimol/B3: 3.63682
Sterimol/B4: 6.99713	Sterimol/L: 17.6558

Surface and Volume Properties
Accessible surface: 553.109	Positive charged surface: 359.157	Negative charged surface: 189.116	Volume: 289.25
Hydrophobic surface: 484.144	Hydrophilic surface: 68.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.