MMsINC Database Search


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MMsINC code: MMs02864220

Type: Neutral
Formula: C₁₃H₁₉N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N=NN1CC(CCC1)C)C

InChI:

InChI=1/C13H19N7O2/c1-8-5-4-6-20(7-8)17-16-12-14-9-10(15-12)18(2)13(22)19(3)11(9)21/h8H,4-7H2,1-3H3,(H,14,15)/b17-16+/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.6339 kcal/mol

Physical Properties
Molecular Weight: 305.342 g/mol	logS: -2.19379	SlogP: 1.7821	Reactive groups: 0

Topological Properties
Globularity: 0.0232288	Sterimol/B1: 2.68181	Sterimol/B2: 3.01369	Sterimol/B3: 3.38927
Sterimol/B4: 6.04056	Sterimol/L: 16.8147

Surface and Volume Properties
Accessible surface: 558.49	Positive charged surface: 439.877	Negative charged surface: 118.613	Volume: 282.375
Hydrophobic surface: 391.861	Hydrophilic surface: 166.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.