MMsINC Database Search


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MMsINC code: MMs00264535

Type: Neutral
Formula: C₁₅H₂₁N₅O

SMILES:

OCCNc1nc(nc2c1cccc2)N1CCN(CC1)C

InChI:

InChI=1/C15H21N5O/c1-19-7-9-20(10-8-19)15-17-13-5-3-2-4-12(13)14(18-15)16-6-11-21/h2-5,21H,6-11H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5815 kcal/mol

Physical Properties
Molecular Weight: 287.367 g/mol	logS: -2.61548	SlogP: 0.7858	Reactive groups: 0

Topological Properties
Globularity: 0.0363438	Sterimol/B1: 2.9066	Sterimol/B2: 3.35705	Sterimol/B3: 5.16893
Sterimol/B4: 7.22948	Sterimol/L: 14.6857

Surface and Volume Properties
Accessible surface: 546.097	Positive charged surface: 440.271	Negative charged surface: 100.128	Volume: 283.5
Hydrophobic surface: 436.146	Hydrophilic surface: 109.951

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

MMs00264536
ASINEX-ZINC02180580