MMsINC Database Search


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MMsINC code: MMs03480192

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(NC)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6988 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.68711	SlogP: 2.3298	Reactive groups: 0

Topological Properties
Globularity: 0.00480613	Sterimol/B1: 2.37288	Sterimol/B2: 2.3775	Sterimol/B3: 3.45895
Sterimol/B4: 6.99693	Sterimol/L: 14.2601

Surface and Volume Properties
Accessible surface: 464.125	Positive charged surface: 295.102	Negative charged surface: 157.646	Volume: 243
Hydrophobic surface: 354.802	Hydrophilic surface: 109.323

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.