MMsINC Database Search


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MMsINC code: MMs03786814

Type: Neutral
Formula: C₁₃H₁₃N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)Cc1ccc(cc1)CO)N

InChI:

InChI=1/C13H13N5O2/c14-13-16-11-10(12(20)17-13)15-7-18(11)5-8-1-3-9(6-19)4-2-8/h1-4,7,19H,5-6H2,(H3,14,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1637 kcal/mol

Physical Properties
Molecular Weight: 271.28 g/mol	logS: -2.63999	SlogP: 0.6461	Reactive groups: 0

Topological Properties
Globularity: 0.100028	Sterimol/B1: 3.48165	Sterimol/B2: 3.57333	Sterimol/B3: 4.17861
Sterimol/B4: 6.19567	Sterimol/L: 14.1248

Surface and Volume Properties
Accessible surface: 483.359	Positive charged surface: 326.108	Negative charged surface: 157.252	Volume: 244.75
Hydrophobic surface: 232.098	Hydrophilic surface: 251.261

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.