MMsINC Database Search


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MMsINC code: MMs00309878

Type: Neutral
Formula: C₁₃H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CN1CCCCC1)C

InChI:

InChI=1/C13H19N5O2/c1-15-11-10(12(19)16(2)13(15)20)18(8-14-11)9-17-6-4-3-5-7-17/h8H,3-7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.5209 kcal/mol

Physical Properties
Molecular Weight: 277.328 g/mol	logS: -1.04587	SlogP: 1.2347	Reactive groups: 0

Topological Properties
Globularity: 0.121894	Sterimol/B1: 2.81527	Sterimol/B2: 2.98472	Sterimol/B3: 4.36705
Sterimol/B4: 6.69503	Sterimol/L: 13.413

Surface and Volume Properties
Accessible surface: 490.589	Positive charged surface: 411.718	Negative charged surface: 78.8707	Volume: 261.875
Hydrophobic surface: 396.815	Hydrophilic surface: 93.774

Pharmacophoric Properties
Hydrogen bond donors: 0	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.