MMsINC Database Search


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MMsINC code: MMs03204407

Type: Neutral
Formula: C₁₁H₁₆N₅O₄+

SMILES:

O1C(CO)C(O)CC1[n+]1c2NC(=NC(=O)c2n(c1)C)N

InChI:

InChI=1/C11H15N5O4/c1-15-4-16(7-2-5(18)6(3-17)20-7)9-8(15)10(19)14-11(12)13-9/h4-7,17-18H,2-3H2,1H3,(H2-,12,13,14,19)/p+1/t5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1442 kcal/mol

Physical Properties
Molecular Weight: 282.28 g/mol	logS: -0.93959	SlogP: -1.7116	Reactive groups: 0

Topological Properties
Globularity: 0.117105	Sterimol/B1: 2.12264	Sterimol/B2: 3.94537	Sterimol/B3: 4.01947
Sterimol/B4: 8.43211	Sterimol/L: 13.1614

Surface and Volume Properties
Accessible surface: 492.051	Positive charged surface: 389.95	Negative charged surface: 102.101	Volume: 244.5
Hydrophobic surface: 180.758	Hydrophilic surface: 311.293

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

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.