MMsINC Database Search


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MMsINC code: MMs00833695

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O(C)c1cc2c3ncnc(N(C)C)c3[nH]c2cc1

InChI:

InChI=1/C13H14N4O/c1-17(2)13-12-11(14-7-15-13)9-6-8(18-3)4-5-10(9)16-12/h4-7,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7873 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.68217	SlogP: 2.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0200272	Sterimol/B1: 2.24911	Sterimol/B2: 3.48613	Sterimol/B3: 3.98
Sterimol/B4: 5.24192	Sterimol/L: 15.2342

Surface and Volume Properties
Accessible surface: 456.645	Positive charged surface: 357.96	Negative charged surface: 93.2858	Volume: 233.75
Hydrophobic surface: 366.121	Hydrophilic surface: 90.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.