MMsINC Database Search


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MMsINC code: MMs00841225

Type: Neutral
Formula: C₁₃H₁₃N₅O₂

SMILES:

O(C)c1cc(Nc2ncnc3[nH]cnc23)ccc1OC

InChI:

InChI=1/C13H13N5O2/c1-19-9-4-3-8(5-10(9)20-2)18-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3035 kcal/mol

Physical Properties
Molecular Weight: 271.28 g/mol	logS: -3.50428	SlogP: 2.1137	Reactive groups: 0

Topological Properties
Globularity: 0.0312756	Sterimol/B1: 2.25952	Sterimol/B2: 2.47722	Sterimol/B3: 3.35975
Sterimol/B4: 7.50021	Sterimol/L: 14.839

Surface and Volume Properties
Accessible surface: 494.207	Positive charged surface: 407.242	Negative charged surface: 86.965	Volume: 246.25
Hydrophobic surface: 350.201	Hydrophilic surface: 144.006

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.