MMsINC Database Search


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MMsINC code: MMs03621571

Type: Neutral
Formula: C₁₃H₁₉N₅O

SMILES:

OC1CCCCC1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C13H19N5O/c1-17(2)12-11-13(15-7-14-12)18(8-16-11)9-5-3-4-6-10(9)19/h7-10,19H,3-6H2,1-2H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.357 kcal/mol

Physical Properties
Molecular Weight: 261.329 g/mol	logS: -2.358	SlogP: 1.4638	Reactive groups: 0

Topological Properties
Globularity: 0.123542	Sterimol/B1: 3.46117	Sterimol/B2: 3.95051	Sterimol/B3: 4.95679
Sterimol/B4: 5.10364	Sterimol/L: 13.6139

Surface and Volume Properties
Accessible surface: 472.811	Positive charged surface: 400.089	Negative charged surface: 72.7221	Volume: 250.375
Hydrophobic surface: 354.704	Hydrophilic surface: 118.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.