MMsINC Database Search


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MMsINC code: MMs01736550

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H17N5O/c23-17-16(13-5-1-2-6-14(13)19-17)20-22-11-9-21(10-12-22)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.21 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.83207	SlogP: 1.56	Reactive groups: 0

Topological Properties
Globularity: 0.0668029	Sterimol/B1: 2.45758	Sterimol/B2: 3.5893	Sterimol/B3: 4.08118
Sterimol/B4: 5.95873	Sterimol/L: 18.1211

Surface and Volume Properties
Accessible surface: 545.544	Positive charged surface: 383.811	Negative charged surface: 161.733	Volume: 290
Hydrophobic surface: 451.986	Hydrophilic surface: 93.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.