MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00062501

Type: Neutral
Formula: C₁₀H₁₅N₅O₄

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)N(CCO)CCO)C

InChI:

InChI=1/C10H15N5O4/c1-14-7-6(8(18)13-10(14)19)11-9(12-7)15(2-4-16)3-5-17/h16-17H,2-5H2,1H3,(H,11,12)(H,13,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.57793 kcal/mol

Physical Properties
Molecular Weight: 269.261 g/mol	logS: -1.02438	SlogP: -1.4997	Reactive groups: 0

Topological Properties
Globularity: 0.118399	Sterimol/B1: 2.82132	Sterimol/B2: 2.95944	Sterimol/B3: 4.48502
Sterimol/B4: 6.73348	Sterimol/L: 12.4849

Surface and Volume Properties
Accessible surface: 471.759	Positive charged surface: 375.161	Negative charged surface: 96.5982	Volume: 231.875
Hydrophobic surface: 212.042	Hydrophilic surface: 259.717

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.