MMsINC Database Search


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MMsINC code: MMs03076112

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(N1N=CCC1c1ccccc1)c1cccnc1

InChI:

InChI=1/C15H13N3O/c19-15(13-7-4-9-16-11-13)18-14(8-10-17-18)12-5-2-1-3-6-12/h1-7,9-11,14H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7912 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -2.20478	SlogP: 2.7501	Reactive groups: 0

Topological Properties
Globularity: 0.122967	Sterimol/B1: 2.29349	Sterimol/B2: 3.17274	Sterimol/B3: 4.25975
Sterimol/B4: 6.82337	Sterimol/L: 13.966

Surface and Volume Properties
Accessible surface: 467.914	Positive charged surface: 312.564	Negative charged surface: 155.35	Volume: 245.375
Hydrophobic surface: 399.459	Hydrophilic surface: 68.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.