MMsINC Database Search


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MMsINC code: MMs02212787

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2nc(nc(NCc3ccccc3)c2cc1)C

InChI:

InChI=1/C14H14N4/c1-10-17-13-12(7-8-15-13)14(18-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7288 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.68261	SlogP: 3.14482	Reactive groups: 0

Topological Properties
Globularity: 0.0742822	Sterimol/B1: 2.13401	Sterimol/B2: 3.61706	Sterimol/B3: 3.61876
Sterimol/B4: 8.43505	Sterimol/L: 13.9958

Surface and Volume Properties
Accessible surface: 481.832	Positive charged surface: 303.863	Negative charged surface: 172.956	Volume: 239.375
Hydrophobic surface: 378.43	Hydrophilic surface: 103.402

Pharmacophoric Properties
Hydrogen bond donors: 3	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.