MMsINC Database Search


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MMsINC code: MMs00868816

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

OCCNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C14H15N5O/c1-10-3-2-4-11(7-10)19-14-12(8-18-19)13(15-5-6-20)16-9-17-14/h2-4,7-9,20H,5-6H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2836 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.43193	SlogP: 1.52812	Reactive groups: 0

Topological Properties
Globularity: 0.0214396	Sterimol/B1: 2.46655	Sterimol/B2: 2.56567	Sterimol/B3: 3.30705
Sterimol/B4: 6.48395	Sterimol/L: 16.5838

Surface and Volume Properties
Accessible surface: 516.657	Positive charged surface: 368.553	Negative charged surface: 142.569	Volume: 257.625
Hydrophobic surface: 381.548	Hydrophilic surface: 135.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.