MMsINC Database Search


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MMsINC code: MMs03103865

Type: Neutral
Formula: C₁₂H₁₇N₅

SMILES:

[nH]1c2ncnc(N(C)C3CCCCC3)c2nc1

InChI:

InChI=1/C12H17N5/c1-17(9-5-3-2-4-6-9)12-10-11(14-7-13-10)15-8-16-12/h7-9H,2-6H2,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2051 kcal/mol

Physical Properties
Molecular Weight: 231.303 g/mol	logS: -3.18175	SlogP: 2.1218	Reactive groups: 0

Topological Properties
Globularity: 0.0936944	Sterimol/B1: 2.21732	Sterimol/B2: 2.30654	Sterimol/B3: 4.48042
Sterimol/B4: 6.41132	Sterimol/L: 13.3369

Surface and Volume Properties
Accessible surface: 435.812	Positive charged surface: 372.854	Negative charged surface: 62.9581	Volume: 226
Hydrophobic surface: 339.111	Hydrophilic surface: 96.701

Pharmacophoric Properties
Hydrogen bond donors: 3	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.