MMsINC Database Search


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MMsINC code: MMs01731426

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)C(C)C

InChI:

InChI=1/C16H17N5O/c1-10(2)14-7-15(20-19-14)16(22)21-18-9-11-8-17-13-6-4-3-5-12(11)13/h3-10,17H,1-2H3,(H,19,20)(H,21,22)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6826 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -3.13394	SlogP: 2.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0176653	Sterimol/B1: 2.04093	Sterimol/B2: 4.72714	Sterimol/B3: 4.74779
Sterimol/B4: 4.88059	Sterimol/L: 18.0206

Surface and Volume Properties
Accessible surface: 567.198	Positive charged surface: 338.32	Negative charged surface: 223.205	Volume: 286.625
Hydrophobic surface: 341.877	Hydrophilic surface: 225.321

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