MMsINC Database Search


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MMsINC code: MMs00362986

Type: Neutral
Formula: C₁₃H₁₅N₅O₂

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)N\C(=N/C(=O)C)\N

InChI:

InChI=1/C13H15N5O2/c1-7-10-5-4-9(20-3)6-11(10)17-13(15-7)18-12(14)16-8(2)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1784 kcal/mol

Physical Properties
Molecular Weight: 273.296 g/mol	logS: -3.73867	SlogP: 1.21992	Reactive groups: 0

Topological Properties
Globularity: 0.0146821	Sterimol/B1: 2.30701	Sterimol/B2: 2.38496	Sterimol/B3: 2.52308
Sterimol/B4: 8.9852	Sterimol/L: 13.1201

Surface and Volume Properties
Accessible surface: 494.238	Positive charged surface: 343.005	Negative charged surface: 146.405	Volume: 252.25
Hydrophobic surface: 325.813	Hydrophilic surface: 168.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.