MMsINC Database Search


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MMsINC code: MMs00272406

Type: Neutral
Formula: C₁₂H₁₉N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)NCCCO)C

InChI:

InChI=1/C12H19N5O3/c1-3-6-17-8-9(14-11(17)13-5-4-7-18)16(2)12(20)15-10(8)19/h18H,3-7H2,1-2H3,(H,13,14)(H,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.9822 kcal/mol

Physical Properties
Molecular Weight: 281.316 g/mol	logS: -1.72073	SlogP: 0.6534	Reactive groups: 0

Topological Properties
Globularity: 0.044744	Sterimol/B1: 2.02168	Sterimol/B2: 2.43397	Sterimol/B3: 3.15046
Sterimol/B4: 10.2686	Sterimol/L: 14.8867

Surface and Volume Properties
Accessible surface: 526.425	Positive charged surface: 407.426	Negative charged surface: 118.999	Volume: 261.25
Hydrophobic surface: 303.353	Hydrophilic surface: 223.072

Pharmacophoric Properties
Hydrogen bond donors: 3	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.