MMsINC Database Search


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MMsINC code: MMs01858727

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O(CCC)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C13H13N3O/c1-2-7-17-13-12-11(14-8-15-13)9-5-3-4-6-10(9)16-12/h3-6,8,16H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7747 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.28374	SlogP: 2.8999	Reactive groups: 0

Topological Properties
Globularity: 0.0112545	Sterimol/B1: 2.37476	Sterimol/B2: 2.37596	Sterimol/B3: 3.82769
Sterimol/B4: 5.825	Sterimol/L: 15.4058

Surface and Volume Properties
Accessible surface: 459.096	Positive charged surface: 312.214	Negative charged surface: 140.914	Volume: 220.75
Hydrophobic surface: 340.58	Hydrophilic surface: 118.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.