MMsINC Database Search


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MMsINC code: MMs03769237

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1CC(CC1n1c2N=C(NC(=O)c2nc1)N)(CO)C

InChI:

InChI=1/C11H15N5O3/c1-11(3-17)2-6(19-4-11)16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,2-4H2,1H3,(H3,12,14,15,18)/t6-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7281 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.55061	SlogP: -0.4143	Reactive groups: 0

Topological Properties
Globularity: 0.078331	Sterimol/B1: 2.53069	Sterimol/B2: 3.20835	Sterimol/B3: 4.45895
Sterimol/B4: 5.46255	Sterimol/L: 13.7544

Surface and Volume Properties
Accessible surface: 459.821	Positive charged surface: 336.813	Negative charged surface: 123.008	Volume: 235.75
Hydrophobic surface: 202.41	Hydrophilic surface: 257.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.