MMsINC Database Search


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MMsINC code: MMs03087531

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCN1CCCCCC1)C

InChI:

InChI=1/C14H21N5O2/c1-17-12-11(13(20)16-14(17)21)19(10-15-12)9-8-18-6-4-2-3-5-7-18/h10H,2-9H2,1H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.66818 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -1.64813	SlogP: 1.3251	Reactive groups: 0

Topological Properties
Globularity: 0.0738342	Sterimol/B1: 3.39719	Sterimol/B2: 3.63632	Sterimol/B3: 3.80344
Sterimol/B4: 4.94875	Sterimol/L: 15.9531

Surface and Volume Properties
Accessible surface: 512.876	Positive charged surface: 410.298	Negative charged surface: 102.578	Volume: 279.125
Hydrophobic surface: 379.557	Hydrophilic surface: 133.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03087532
PUBCHEM-ZINC04019545