MMsINC Database Search


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MMsINC code: MMs01064956

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccccc1Nc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C15H14ClN5/c16-10-5-1-2-6-11(10)19-14-13-15(18-9-17-14)21-8-4-3-7-12(21)20-13/h1-2,5-6,9H,3-4,7-8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7594 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.45105	SlogP: 3.82597	Reactive groups: 0

Topological Properties
Globularity: 0.0236747	Sterimol/B1: 2.51702	Sterimol/B2: 3.52981	Sterimol/B3: 3.99927
Sterimol/B4: 6.05069	Sterimol/L: 15.9016

Surface and Volume Properties
Accessible surface: 513.23	Positive charged surface: 338.571	Negative charged surface: 174.659	Volume: 270.875
Hydrophobic surface: 429.566	Hydrophilic surface: 83.664

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