MMsINC Database Search


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MMsINC code: MMs03469556

Type: Neutral
Formula: C₁₁H₁₁N₅O₂

SMILES:

Oc1cc(O)ccc1C1N=C(Nc2nc[nH]c12)N

InChI:

InChI=1/C11H11N5O2/c12-11-15-8(9-10(16-11)14-4-13-9)6-2-1-5(17)3-7(6)18/h1-4,8,17-18H,(H,13,14)(H3,12,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.274921 kcal/mol

Physical Properties
Molecular Weight: 245.242 g/mol	logS: -1.86375	SlogP: 0.746	Reactive groups: 0

Topological Properties
Globularity: 0.1602	Sterimol/B1: 2.35194	Sterimol/B2: 2.98263	Sterimol/B3: 4.85899
Sterimol/B4: 6.9054	Sterimol/L: 11.8909

Surface and Volume Properties
Accessible surface: 436.174	Positive charged surface: 308.521	Negative charged surface: 127.653	Volume: 214
Hydrophobic surface: 186.031	Hydrophilic surface: 250.143

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.