MMsINC Database Search


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MMsINC code: MMs02287646

Type: Neutral
Formula: C₁₅H₂₆N₆O₃

SMILES:

OCC(NCCn1c2ncnc(N(CC)CC)c2nc1)(CO)CO

InChI:

InChI=1/C15H26N6O3/c1-3-20(4-2)13-12-14(17-10-16-13)21(11-18-12)6-5-19-15(7-22,8-23)9-24/h10-11,19,22-24H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.834 kcal/mol

Physical Properties
Molecular Weight: 338.412 g/mol	logS: -1.41836	SlogP: -0.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0947449	Sterimol/B1: 2.15055	Sterimol/B2: 3.35131	Sterimol/B3: 5.28253
Sterimol/B4: 6.15123	Sterimol/L: 17.3448

Surface and Volume Properties
Accessible surface: 616.432	Positive charged surface: 515.793	Negative charged surface: 100.639	Volume: 328.5
Hydrophobic surface: 363.966	Hydrophilic surface: 252.466

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs02287647
NCID-ZINC01647090