MMsINC Database Search


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MMsINC code: MMs01778868

Type: Neutral
Formula: C₁₂H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCC)NCC)C

InChI:

InChI=1/C12H19N5O2/c1-4-6-7-17-8-9(14-11(17)13-5-2)16(3)12(19)15-10(8)18/h4-7H2,1-3H3,(H,13,14)(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.5604 kcal/mol

Physical Properties
Molecular Weight: 265.317 g/mol	logS: -2.56393	SlogP: 1.681	Reactive groups: 0

Topological Properties
Globularity: 0.0797706	Sterimol/B1: 2.14574	Sterimol/B2: 3.22314	Sterimol/B3: 4.17063
Sterimol/B4: 8.8723	Sterimol/L: 13.739

Surface and Volume Properties
Accessible surface: 510.313	Positive charged surface: 390.645	Negative charged surface: 119.668	Volume: 255.25
Hydrophobic surface: 313.362	Hydrophilic surface: 196.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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.