MMsINC Database Search


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MMsINC code: MMs02309323

Type: Tautomer
Formula: C₁₄H₁₅N₅

SMILES:

N(c1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N

InChI:

InChI=1/C14H15N5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8,19H,(H3,15,16)(H3,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8238 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.91096	SlogP: 1.99834	Reactive groups: 0

Topological Properties
Globularity: 0.0382311	Sterimol/B1: 2.19398	Sterimol/B2: 3.14149	Sterimol/B3: 3.29958
Sterimol/B4: 5.17453	Sterimol/L: 15.6817

Surface and Volume Properties
Accessible surface: 482.699	Positive charged surface: 289.565	Negative charged surface: 193.134	Volume: 246
Hydrophobic surface: 232.674	Hydrophilic surface: 250.025

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02309322
NCID-ZINC01673453