MMsINC Database Search


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MMsINC code: MMs01746573

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O(C)c1ccccc1Nc1ncnc2n(ncc12)C

InChI:

InChI=1/C13H13N5O/c1-18-13-9(7-16-18)12(14-8-15-13)17-10-5-3-4-6-11(10)19-2/h3-8H,1-2H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6484 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -3.21093	SlogP: 2.4747	Reactive groups: 0

Topological Properties
Globularity: 0.0221852	Sterimol/B1: 2.71059	Sterimol/B2: 2.75241	Sterimol/B3: 4.54934
Sterimol/B4: 5.25585	Sterimol/L: 14.0834

Surface and Volume Properties
Accessible surface: 482.281	Positive charged surface: 375.194	Negative charged surface: 101.551	Volume: 239.5
Hydrophobic surface: 395.131	Hydrophilic surface: 87.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.