MMsINC Database Search


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MMsINC code: MMs00596132

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

O=C(NN)c1cc2c3c([nH]c2cc1)/C(=N\N)/CCC3

InChI:

InChI=1/C13H15N5O/c14-17-11-3-1-2-8-9-6-7(13(19)18-15)4-5-10(9)16-12(8)11/h4-6,16H,1-3,14-15H2,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9971 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -2.81291	SlogP: 0.77047	Reactive groups: 0

Topological Properties
Globularity: 0.0141827	Sterimol/B1: 2.88823	Sterimol/B2: 2.98144	Sterimol/B3: 3.22216
Sterimol/B4: 5.7399	Sterimol/L: 15.9231

Surface and Volume Properties
Accessible surface: 475.155	Positive charged surface: 306.581	Negative charged surface: 162.763	Volume: 240.5
Hydrophobic surface: 232.784	Hydrophilic surface: 242.371

Pharmacophoric Properties
Hydrogen bond donors: 4	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.