MMsINC Database Search


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MMsINC code: MMs02667326

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

O=C1N=C(Nc2[nH]c3c(n2)cccc3)N(c2c1cccc2)C

InChI:

InChI=1/C16H13N5O/c1-21-13-9-5-2-6-10(13)14(22)19-16(21)20-15-17-11-7-3-4-8-12(11)18-15/h2-9H,1H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2601 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -4.77198	SlogP: 2.621	Reactive groups: 0

Topological Properties
Globularity: 0.00327696	Sterimol/B1: 1.969	Sterimol/B2: 2.16882	Sterimol/B3: 2.51658
Sterimol/B4: 7.11814	Sterimol/L: 16.535

Surface and Volume Properties
Accessible surface: 508.371	Positive charged surface: 315.019	Negative charged surface: 193.352	Volume: 265.875
Hydrophobic surface: 386.267	Hydrophilic surface: 122.104

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.