MMsINC Database Search


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MMsINC code: MMs00073655

Type: Neutral
Formula: C₁₀H₁₅N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)CO)NC)C

InChI:

InChI=1/C10H15N5O4/c1-11-9-12-7-6(15(9)3-5(17)4-16)8(18)13-10(19)14(7)2/h5,16-17H,3-4H2,1-2H3,(H,11,12)(H,13,18,19)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7319 kcal/mol

Physical Properties
Molecular Weight: 269.261 g/mol	logS: -0.78744	SlogP: -1.156	Reactive groups: 0

Topological Properties
Globularity: 0.0631333	Sterimol/B1: 2.27825	Sterimol/B2: 2.94263	Sterimol/B3: 3.10196
Sterimol/B4: 8.76718	Sterimol/L: 13.3797

Surface and Volume Properties
Accessible surface: 471.691	Positive charged surface: 375.134	Negative charged surface: 96.558	Volume: 233.75
Hydrophobic surface: 242.603	Hydrophilic surface: 229.088

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.