MMsINC Database Search


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MMsINC code: MMs01558261

Type: Neutral
Formula: C₁₄H₁₃N₅O

SMILES:

O=C1N=C(NC(=C1)C)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H13N5O/c1-9-6-13(20)18-14(17-9)19-16-8-10-7-15-12-5-3-2-4-11(10)12/h2-8,15H,1H3,(H2,17,18,19,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6177 kcal/mol

Physical Properties
Molecular Weight: 267.292 g/mol	logS: -3.11102	SlogP: 1.481	Reactive groups: 0

Topological Properties
Globularity: 0.00303202	Sterimol/B1: 2.37347	Sterimol/B2: 2.37663	Sterimol/B3: 4.60697
Sterimol/B4: 5.02315	Sterimol/L: 15.8177

Surface and Volume Properties
Accessible surface: 497.444	Positive charged surface: 285.167	Negative charged surface: 206.638	Volume: 251.875
Hydrophobic surface: 315.739	Hydrophilic surface: 181.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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.