MMsINC Database Search


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MMsINC code: MMs01064957

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccc(Nc2ncnc3n4CCCCc4nc23)cc1

InChI:

InChI=1/C15H14ClN5/c16-10-4-6-11(7-5-10)19-14-13-15(18-9-17-14)21-8-2-1-3-12(21)20-13/h4-7,9H,1-3,8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7061 kcal/mol

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

Topological Properties
Globularity: 0.0270395	Sterimol/B1: 2.44245	Sterimol/B2: 3.55576	Sterimol/B3: 4.33495
Sterimol/B4: 4.49172	Sterimol/L: 17.1006

Surface and Volume Properties
Accessible surface: 518.26	Positive charged surface: 340.77	Negative charged surface: 177.49	Volume: 269.75
Hydrophobic surface: 429.697	Hydrophilic surface: 88.563

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.