MMsINC Database Search


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MMsINC code: MMs02025095

Type: Tautomer
Formula: C₁₃H₁₂N₆O

SMILES:

O(C)c1ccc(cc1)\C=N/Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C13H12N6O/c1-20-10-4-2-9(3-5-10)6-18-19-13-11-12(15-7-14-11)16-8-17-13/h2-8H,1H3,(H2,14,15,16,17,19)/b18-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.511 kcal/mol

Physical Properties
Molecular Weight: 268.28 g/mol	logS: -3.45561	SlogP: 1.8075	Reactive groups: 0

Topological Properties
Globularity: 0.0260916	Sterimol/B1: 2.77125	Sterimol/B2: 2.87635	Sterimol/B3: 3.65408
Sterimol/B4: 6.4537	Sterimol/L: 14.6692

Surface and Volume Properties
Accessible surface: 495.464	Positive charged surface: 379.413	Negative charged surface: 116.052	Volume: 246.25
Hydrophobic surface: 322.681	Hydrophilic surface: 172.783

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

search links for this molecule:

Parent related molecule:

MMs02025094
IFLAB-ZINC04173232