MMsINC Database Search


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MMsINC code: MMs01926083

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O(CCNc1ncnc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C13H14N4O/c1-18-7-6-14-13-12-11(15-8-16-13)9-4-2-3-5-10(9)17-12/h2-5,8,17H,6-7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5198 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.64348	SlogP: 2.1694	Reactive groups: 0

Topological Properties
Globularity: 0.0194713	Sterimol/B1: 2.37875	Sterimol/B2: 2.74592	Sterimol/B3: 3.43364
Sterimol/B4: 7.48216	Sterimol/L: 15.4196

Surface and Volume Properties
Accessible surface: 483.527	Positive charged surface: 358.765	Negative charged surface: 119.462	Volume: 233.375
Hydrophobic surface: 371.67	Hydrophilic surface: 111.857

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.