MMsINC Database Search


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MMsINC code: MMs01943775

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1ncnc2n(ncc12)C

InChI:

InChI=1/C14H15N5O2/c1-19-14-10(7-17-19)13(15-8-16-14)18-11-6-9(20-2)4-5-12(11)21-3/h4-8H,1-3H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9025 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.26131	SlogP: 2.4833	Reactive groups: 0

Topological Properties
Globularity: 0.0230385	Sterimol/B1: 2.79129	Sterimol/B2: 2.83885	Sterimol/B3: 5.13749
Sterimol/B4: 6.5438	Sterimol/L: 14.752

Surface and Volume Properties
Accessible surface: 520.131	Positive charged surface: 429.27	Negative charged surface: 85.5702	Volume: 264.5
Hydrophobic surface: 423.464	Hydrophilic surface: 96.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.