MMsINC Database Search


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MMsINC code: MMs03266370

Type: Neutral
Formula: C₁₃H₁₉N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N=NN1CCCCC1C)C

InChI:

InChI=1/C13H19N7O2/c1-8-6-4-5-7-20(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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0095 kcal/mol

Physical Properties
Molecular Weight: 305.342 g/mol	logS: -2.31923	SlogP: 1.9246	Reactive groups: 0

Topological Properties
Globularity: 0.166908	Sterimol/B1: 2.22961	Sterimol/B2: 4.38979	Sterimol/B3: 4.94079
Sterimol/B4: 6.57675	Sterimol/L: 13.2276

Surface and Volume Properties
Accessible surface: 514.158	Positive charged surface: 376.056	Negative charged surface: 138.102	Volume: 276.625
Hydrophobic surface: 386.406	Hydrophilic surface: 127.752

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.