MMsINC Database Search


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MMsINC code: MMs01530305

Type: Tautomer
Formula: C₁₄H₁₃N₅

SMILES:

[nH]1c2c(nc1N\N=C(\C)/c1ncccc1)cccc2

InChI:

InChI=1/C14H13N5/c1-10(11-6-4-5-9-15-11)18-19-14-16-12-7-2-3-8-13(12)17-14/h2-9H,1H3,(H2,16,17,19)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5624 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -3.22929	SlogP: 2.794	Reactive groups: 0

Topological Properties
Globularity: 0.00301905	Sterimol/B1: 1.969	Sterimol/B2: 2.09865	Sterimol/B3: 2.51209
Sterimol/B4: 7.15288	Sterimol/L: 16.4651

Surface and Volume Properties
Accessible surface: 499.042	Positive charged surface: 313.673	Negative charged surface: 185.37	Volume: 246.375
Hydrophobic surface: 400.994	Hydrophilic surface: 98.048

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01530304
ENAMINE-ZINC03917295