MMsINC Database Search


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MMsINC code: MMs02296093

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O=C1NC(=NC=C1)Nc1ccc(cc1)C=1NCCN=1

InChI:

InChI=1/C13H13N5O/c19-11-5-6-16-13(18-11)17-10-3-1-9(2-4-10)12-14-7-8-15-12/h1-6H,7-8H2,(H,14,15)(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.576 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -2.72142	SlogP: 0.4478	Reactive groups: 0

Topological Properties
Globularity: 0.0209812	Sterimol/B1: 2.58679	Sterimol/B2: 2.79086	Sterimol/B3: 2.98176
Sterimol/B4: 5.86098	Sterimol/L: 15.9889

Surface and Volume Properties
Accessible surface: 477.669	Positive charged surface: 339.591	Negative charged surface: 138.078	Volume: 237.5
Hydrophobic surface: 310.479	Hydrophilic surface: 167.19

Pharmacophoric Properties
Hydrogen bond donors: 3	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.