MMsINC Database Search


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MMsINC code: MMs01593800

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C15H15N3O/c1-11-5-7-13(8-6-11)12(2)17-18-15(19)14-4-3-9-16-10-14/h3-10H,1-2H3,(H,18,19)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.96 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.06009	SlogP: 2.54402	Reactive groups: 0

Topological Properties
Globularity: 0.00497277	Sterimol/B1: 2.10336	Sterimol/B2: 2.51282	Sterimol/B3: 3.13096
Sterimol/B4: 5.02135	Sterimol/L: 17.3964

Surface and Volume Properties
Accessible surface: 507.678	Positive charged surface: 309.217	Negative charged surface: 198.461	Volume: 255.125
Hydrophobic surface: 433.002	Hydrophilic surface: 74.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.