MMsINC Database Search


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MMsINC code: MMs00403871

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.0305 kcal/mol

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

Topological Properties
Globularity: 0.0623006	Sterimol/B1: 2.56003	Sterimol/B2: 2.66976	Sterimol/B3: 3.26479
Sterimol/B4: 8.8323	Sterimol/L: 12.1055

Surface and Volume Properties
Accessible surface: 481.022	Positive charged surface: 357.539	Negative charged surface: 123.483	Volume: 243.875
Hydrophobic surface: 260.243	Hydrophilic surface: 220.779

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.