MMsINC Database Search


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MMsINC code: MMs01583282

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O(C)c1cccc(C2n3c4c(nc3NC(=N2)N)cccc4)c1O

InChI:

InChI=1/C16H15N5O2/c1-23-12-8-4-5-9(13(12)22)14-19-15(17)20-16-18-10-6-2-3-7-11(10)21(14)16/h2-8,14,22H,1H3,(H3,17,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5769 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -4.0303	SlogP: 2.1331	Reactive groups: 0

Topological Properties
Globularity: 0.12791	Sterimol/B1: 3.82478	Sterimol/B2: 4.07209	Sterimol/B3: 4.07636
Sterimol/B4: 7.65394	Sterimol/L: 14.5293

Surface and Volume Properties
Accessible surface: 526.097	Positive charged surface: 358.203	Negative charged surface: 167.894	Volume: 279.5
Hydrophobic surface: 334.908	Hydrophilic surface: 191.189

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