MMsINC Database Search


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MMsINC code: MMs01689348

Type: Neutral
Formula: C₁₆H₁₇N₇O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)Cn1nnc2c1cccc2

InChI:

InChI=1/C16H17N7O/c24-15(12-23-14-5-2-1-4-13(14)19-20-23)21-8-10-22(11-9-21)16-17-6-3-7-18-16/h1-7H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1763 kcal/mol

Physical Properties
Molecular Weight: 323.36 g/mol	logS: -2.49244	SlogP: 0.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0569676	Sterimol/B1: 3.48622	Sterimol/B2: 3.49583	Sterimol/B3: 3.71143
Sterimol/B4: 4.58005	Sterimol/L: 18.7593

Surface and Volume Properties
Accessible surface: 565.301	Positive charged surface: 385.327	Negative charged surface: 179.974	Volume: 300.25
Hydrophobic surface: 446.505	Hydrophilic surface: 118.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.