MMsINC Database Search


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MMsINC code: MMs02048434

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C1NC(=NC(=C1)C)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H13N3O/c1-10-9-14(19)18-15(16-10)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1106 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.51572	SlogP: 2.6413	Reactive groups: 0

Topological Properties
Globularity: 0.0475305	Sterimol/B1: 2.14184	Sterimol/B2: 2.92351	Sterimol/B3: 3.88739
Sterimol/B4: 6.2609	Sterimol/L: 13.8308

Surface and Volume Properties
Accessible surface: 469.793	Positive charged surface: 265.588	Negative charged surface: 193.095	Volume: 243.375
Hydrophobic surface: 368.003	Hydrophilic surface: 101.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.