MMsINC Database Search


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MMsINC code: MMs00056948

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(N1CCc2nc3c(cc2C1)cncc3)C

InChI:

InChI=1/C13H13N3O/c1-9(17)16-5-3-13-11(8-16)6-10-7-14-4-2-12(10)15-13/h2,4,6-7H,3,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8023 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.09957	SlogP: 1.80077	Reactive groups: 0

Topological Properties
Globularity: 0.0453365	Sterimol/B1: 2.29275	Sterimol/B2: 3.91553	Sterimol/B3: 3.98527
Sterimol/B4: 4.07552	Sterimol/L: 14.2508

Surface and Volume Properties
Accessible surface: 429.292	Positive charged surface: 303.522	Negative charged surface: 120.661	Volume: 219.125
Hydrophobic surface: 350.272	Hydrophilic surface: 79.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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.