MMsINC Database Search


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MMsINC code: MMs00137229

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C(C)C)N1CCCCC1)C

InChI:

InChI=1/C14H21N5O2/c1-9(2)19-10-11(17(3)14(21)16-12(10)20)15-13(19)18-7-5-4-6-8-18/h9H,4-8H2,1-3H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3635 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -2.73204	SlogP: 1.8494	Reactive groups: 0

Topological Properties
Globularity: 0.143427	Sterimol/B1: 2.37628	Sterimol/B2: 2.5571	Sterimol/B3: 4.87623
Sterimol/B4: 8.31257	Sterimol/L: 13.6717

Surface and Volume Properties
Accessible surface: 508.113	Positive charged surface: 393.475	Negative charged surface: 114.638	Volume: 277.625
Hydrophobic surface: 344.483	Hydrophilic surface: 163.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.