MMsINC Database Search


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MMsINC code: MMs00615329

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(N\N=C\C(C)c1ccccc1)c1cccnc1

InChI:

InChI=1/C15H15N3O/c1-12(13-6-3-2-4-7-13)10-17-18-15(19)14-8-5-9-16-11-14/h2-12H,1H3,(H,18,19)/b17-10+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3089 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.54325	SlogP: 2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0920118	Sterimol/B1: 2.30087	Sterimol/B2: 2.4515	Sterimol/B3: 4.92473
Sterimol/B4: 6.50532	Sterimol/L: 15.7923

Surface and Volume Properties
Accessible surface: 511.219	Positive charged surface: 318.407	Negative charged surface: 192.812	Volume: 256.25
Hydrophobic surface: 408.215	Hydrophilic surface: 103.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.