MMsINC Database Search


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MMsINC code: MMs02196554

Type: Tautomer
Formula: C₁₄H₁₆N₄+2

SMILES:

[NH2+]=C(NNC(=[NH2+])c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14N4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H,(H2,15,17)(H2,16,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7595 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -3.93614	SlogP: -1.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0372808	Sterimol/B1: 2.33884	Sterimol/B2: 3.29633	Sterimol/B3: 3.47441
Sterimol/B4: 4.25077	Sterimol/L: 16.3479

Surface and Volume Properties
Accessible surface: 490.618	Positive charged surface: 305.145	Negative charged surface: 185.473	Volume: 248.625
Hydrophobic surface: 360.773	Hydrophilic surface: 129.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs02196553
NANOSIN-ZINC01510276