MMsINC Database Search


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MMsINC code: MMs02332093

Type: Neutral
Formula: C₁₄H₁₇N₅O₂

SMILES:

O(C(=O)c1ccc(NCc2cnc(nc2N)N)cc1)CC

InChI:

InChI=1/C14H17N5O2/c1-2-21-13(20)9-3-5-11(6-4-9)17-7-10-8-18-14(16)19-12(10)15/h3-6,8,17H,2,7H2,1H3,(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0302 kcal/mol

Physical Properties
Molecular Weight: 287.323 g/mol	logS: -2.9158	SlogP: 1.6962	Reactive groups: 0

Topological Properties
Globularity: 0.0426506	Sterimol/B1: 2.15023	Sterimol/B2: 3.89075	Sterimol/B3: 4.00902
Sterimol/B4: 5.80206	Sterimol/L: 19.1718

Surface and Volume Properties
Accessible surface: 551.56	Positive charged surface: 391.401	Negative charged surface: 160.159	Volume: 272.25
Hydrophobic surface: 299.334	Hydrophilic surface: 252.226

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.