MMsINC Database Search


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MMsINC code: MMs02204056

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N\N(C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C18H15N5/c1-23(18-12-20-16-8-4-5-9-17(16)22-18)21-11-13-10-19-15-7-3-2-6-14(13)15/h2-12,19H,1H3/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.726 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -2.98285	SlogP: 3.5814	Reactive groups: 0

Topological Properties
Globularity: 0.00244403	Sterimol/B1: 1.98064	Sterimol/B2: 2.10865	Sterimol/B3: 2.51378
Sterimol/B4: 7.93405	Sterimol/L: 16.9332

Surface and Volume Properties
Accessible surface: 545.831	Positive charged surface: 336.066	Negative charged surface: 203.898	Volume: 295
Hydrophobic surface: 434.954	Hydrophilic surface: 110.877

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.