MMsINC Database Search


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MMsINC code: MMs00325378

Type: Neutral
Formula: C₁₁H₁₇N₅O₄

SMILES:

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

InChI:

InChI=1/C11H17N5O4/c1-6(18)5-12-10-13-8-7(16(10)3-4-17)9(19)14-11(20)15(8)2/h6,17-18H,3-5H2,1-2H3,(H,12,13)(H,14,19,20)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4068 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -1.11465	SlogP: -0.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0497815	Sterimol/B1: 2.70299	Sterimol/B2: 2.7689	Sterimol/B3: 3.65595
Sterimol/B4: 8.03104	Sterimol/L: 14.1105

Surface and Volume Properties
Accessible surface: 505.898	Positive charged surface: 382.809	Negative charged surface: 123.088	Volume: 250.625
Hydrophobic surface: 240.983	Hydrophilic surface: 264.915

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.