MMsINC Database Search


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MMsINC code: MMs02683267

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O=C(N\N=C\c1ncccc1)c1n[nH]c2c1CCC2

InChI:

InChI=1/C13H13N5O/c19-13(12-10-5-3-6-11(10)16-17-12)18-15-8-9-4-1-2-7-14-9/h1-2,4,7-8H,3,5-6H2,(H,16,17)(H,18,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.551 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -1.59548	SlogP: 1.05724	Reactive groups: 0

Topological Properties
Globularity: 0.00793157	Sterimol/B1: 2.6547	Sterimol/B2: 2.82141	Sterimol/B3: 3.81718
Sterimol/B4: 4.6825	Sterimol/L: 16.7028

Surface and Volume Properties
Accessible surface: 501.533	Positive charged surface: 356.883	Negative charged surface: 144.651	Volume: 240.875
Hydrophobic surface: 331.796	Hydrophilic surface: 169.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.