MMsINC Database Search


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MMsINC code: MMs02064443

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C1NC(=NN=C1C(C)(C)C)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H21N5O/c1-17(2,3)14-15(23)20-16(22-21-14)18-9-8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10,19H,8-9H2,1-3H3,(H2,18,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8794 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -3.50523	SlogP: 2.18787	Reactive groups: 0

Topological Properties
Globularity: 0.0740487	Sterimol/B1: 2.39497	Sterimol/B2: 2.70833	Sterimol/B3: 4.98309
Sterimol/B4: 5.97405	Sterimol/L: 16.9406

Surface and Volume Properties
Accessible surface: 580.484	Positive charged surface: 373.177	Negative charged surface: 203.07	Volume: 305
Hydrophobic surface: 365.754	Hydrophilic surface: 214.73

Pharmacophoric Properties
Hydrogen bond donors: 3	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.