MMsINC Database Search


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MMsINC code: MMs02506747

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)/C(/NCC1)=N/C#N

InChI:

InChI=1/C15H15N5O/c16-10-19-15-17-7-5-14(21)20(15)8-6-11-9-18-13-4-2-1-3-12(11)13/h1-4,9,18H,5-8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.79343 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -2.56378	SlogP: 1.36935	Reactive groups: 0

Topological Properties
Globularity: 0.0303145	Sterimol/B1: 2.55817	Sterimol/B2: 2.695	Sterimol/B3: 2.88316
Sterimol/B4: 7.61144	Sterimol/L: 14.7459

Surface and Volume Properties
Accessible surface: 515.678	Positive charged surface: 325.065	Negative charged surface: 185.893	Volume: 270.375
Hydrophobic surface: 319.095	Hydrophilic surface: 196.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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.