MMsINC Database Search


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MMsINC code: MMs01734446

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1Nc2c(N1Cc1ccccc1)ccnc2

InChI:

InChI=1/C13H11N3O/c17-13-15-11-8-14-7-6-12(11)16(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2154 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.01032	SlogP: 2.9001	Reactive groups: 0

Topological Properties
Globularity: 0.134878	Sterimol/B1: 2.12572	Sterimol/B2: 3.80688	Sterimol/B3: 4.66514
Sterimol/B4: 5.51363	Sterimol/L: 11.9087

Surface and Volume Properties
Accessible surface: 421.513	Positive charged surface: 279.486	Negative charged surface: 142.027	Volume: 214.75
Hydrophobic surface: 325.242	Hydrophilic surface: 96.271

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.