MMsINC Database Search


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MMsINC code: MMs00601578

Type: Neutral
Formula: C₁₅H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC=C)N1CCCCC1)C

InChI:

InChI=1/C15H21N5O2/c1-4-8-20-11-12(17(2)15(22)18(3)13(11)21)16-14(20)19-9-6-5-7-10-19/h4H,1,5-10H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1466 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -2.46786	SlogP: 1.9676	Reactive groups: 0

Topological Properties
Globularity: 0.0973486	Sterimol/B1: 2.01158	Sterimol/B2: 2.91138	Sterimol/B3: 4.2884
Sterimol/B4: 8.924	Sterimol/L: 14.6368

Surface and Volume Properties
Accessible surface: 538.788	Positive charged surface: 427.806	Negative charged surface: 110.982	Volume: 289.125
Hydrophobic surface: 401.066	Hydrophilic surface: 137.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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.