MMsINC Database Search


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MMsINC code: MMs00403872

Type: Neutral
Formula: C₁₁H₁₇N₅O₃

SMILES:

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

InChI:

InChI=1/C11H17N5O3/c1-4-12-10-13-8-7(16(10)5-6(2)17)9(18)14-11(19)15(8)3/h6,17H,4-5H2,1-3H3,(H,12,13)(H,14,18,19)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.0923 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -1.6444	SlogP: 0.2617	Reactive groups: 0

Topological Properties
Globularity: 0.0623338	Sterimol/B1: 2.55549	Sterimol/B2: 2.77762	Sterimol/B3: 3.05478
Sterimol/B4: 8.66463	Sterimol/L: 12.1721

Surface and Volume Properties
Accessible surface: 484.726	Positive charged surface: 365.284	Negative charged surface: 119.443	Volume: 244.5
Hydrophobic surface: 264.445	Hydrophilic surface: 220.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.