MMsINC Database Search


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MMsINC code: MMs00825586

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

n1c2c(cccc2N\N=C\c2ccncc2)ccc1

InChI:

InChI=1/C15H12N4/c1-3-13-4-2-8-17-15(13)14(5-1)19-18-11-12-6-9-16-10-7-12/h1-11,19H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5185 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -2.33731	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 2.94354e-07	Sterimol/B1: 2.09765	Sterimol/B2: 2.10276	Sterimol/B3: 2.55005
Sterimol/B4: 7.106	Sterimol/L: 15.8622

Surface and Volume Properties
Accessible surface: 483.847	Positive charged surface: 325.405	Negative charged surface: 152.906	Volume: 247.125
Hydrophobic surface: 413.616	Hydrophilic surface: 70.231

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.