MMsINC Database Search


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MMsINC code: MMs03205047

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

Oc1cc(N=Nc2[nH]c3c(n2)cccc3)ccc1O

InChI:

InChI=1/C13H10N4O2/c18-11-6-5-8(7-12(11)19)16-17-13-14-9-3-1-2-4-10(9)15-13/h1-7,18-19H,(H,14,15)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7264 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -3.57522	SlogP: 3.3895	Reactive groups: 0

Topological Properties
Globularity: 0.00222742	Sterimol/B1: 2.09942	Sterimol/B2: 2.34243	Sterimol/B3: 3.6636
Sterimol/B4: 4.35285	Sterimol/L: 16.3983

Surface and Volume Properties
Accessible surface: 487.892	Positive charged surface: 278.031	Negative charged surface: 209.861	Volume: 229.125
Hydrophobic surface: 323.477	Hydrophilic surface: 164.415

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.