MMsINC Database Search


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MMsINC code: MMs02347800

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O=C1N(Cc2c1nc(nc2N)N)Cc1ccccc1

InChI:

InChI=1/C13H13N5O/c14-11-9-7-18(6-8-4-2-1-3-5-8)12(19)10(9)16-13(15)17-11/h1-5H,6-7H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.26466 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -2.72586	SlogP: 1.3298	Reactive groups: 0

Topological Properties
Globularity: 0.115541	Sterimol/B1: 2.28966	Sterimol/B2: 3.8323	Sterimol/B3: 4.67591
Sterimol/B4: 5.35639	Sterimol/L: 13.7528

Surface and Volume Properties
Accessible surface: 472.913	Positive charged surface: 311.334	Negative charged surface: 161.579	Volume: 236.5
Hydrophobic surface: 232.762	Hydrophilic surface: 240.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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.