MMsINC Database Search


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MMsINC code: MMs03168978

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

[nH]1c2ncnc(N)c2nc1-c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C18H15N5/c19-16-15-18(21-11-20-16)23-17(22-15)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5577 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -6.30612	SlogP: 3.19287	Reactive groups: 0

Topological Properties
Globularity: 0.0692033	Sterimol/B1: 2.3819	Sterimol/B2: 3.86396	Sterimol/B3: 4.27702
Sterimol/B4: 5.69886	Sterimol/L: 16.5978

Surface and Volume Properties
Accessible surface: 554.521	Positive charged surface: 361.12	Negative charged surface: 193.401	Volume: 290.875
Hydrophobic surface: 381.01	Hydrophilic surface: 173.511

Pharmacophoric Properties
Hydrogen bond donors: 4	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.