MMsINC Database Search


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MMsINC code: MMs01746109

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C)c1cc2[nH]c3c(N=CN(CCCn4ccnc4)C3=O)c2cc1

InChI:

InChI=1/C17H17N5O2/c1-24-12-3-4-13-14(9-12)20-16-15(13)19-11-22(17(16)23)7-2-6-21-8-5-18-10-21/h3-5,8-11,20H,2,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1296 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -2.96928	SlogP: 2.8453	Reactive groups: 0

Topological Properties
Globularity: 0.0561699	Sterimol/B1: 3.16726	Sterimol/B2: 3.50984	Sterimol/B3: 4.60313
Sterimol/B4: 4.67405	Sterimol/L: 18.9943

Surface and Volume Properties
Accessible surface: 581.335	Positive charged surface: 422.334	Negative charged surface: 153.024	Volume: 301.75
Hydrophobic surface: 435.498	Hydrophilic surface: 145.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.