MMsINC Database Search


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MMsINC code: MMs00325481

Type: Neutral
Formula: C₁₂H₁₉N₅O₄

SMILES:

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

InChI:

InChI=1/C12H19N5O4/c1-6(18)4-13-11-14-9-8(17(11)5-7(2)19)10(20)15-12(21)16(9)3/h6-7,18-19H,4-5H2,1-3H3,(H,13,14)(H,15,20,21)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.456 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -1.44186	SlogP: -0.3774	Reactive groups: 0

Topological Properties
Globularity: 0.0721334	Sterimol/B1: 3.19459	Sterimol/B2: 3.48511	Sterimol/B3: 3.90914
Sterimol/B4: 8.15618	Sterimol/L: 14.0818

Surface and Volume Properties
Accessible surface: 532.43	Positive charged surface: 402.44	Negative charged surface: 129.99	Volume: 268.875
Hydrophobic surface: 265.04	Hydrophilic surface: 267.39

Pharmacophoric Properties
Hydrogen bond donors: 4	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.