MMsINC Database Search


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MMsINC code: MMs02293020

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O(C)c1cc2CCc3c(nc(nc3)N)-c2cc1

InChI:

InChI=1/C13H13N3O/c1-17-10-4-5-11-8(6-10)2-3-9-7-15-13(14)16-12(9)11/h4-7H,2-3H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8788 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.58827	SlogP: 1.83294	Reactive groups: 0

Topological Properties
Globularity: 0.025445	Sterimol/B1: 2.85598	Sterimol/B2: 3.05951	Sterimol/B3: 3.99422
Sterimol/B4: 5.58574	Sterimol/L: 13.69

Surface and Volume Properties
Accessible surface: 440.207	Positive charged surface: 328.33	Negative charged surface: 106.474	Volume: 219.5
Hydrophobic surface: 318.878	Hydrophilic surface: 121.329

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.