MMsINC Database Search


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MMsINC code: MMs00496284

Type: Neutral
Formula: C₁₆H₂₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C\N=C/1\NCCCCC\1)C

InChI:

InChI=1/C16H24N6O3/c1-20-14-13(15(24)21(2)16(20)25)22(10-19-14)9-11(23)8-18-12-6-4-3-5-7-17-12/h10-11,23H,3-9H2,1-2H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.61 kcal/mol

Physical Properties
Molecular Weight: 348.407 g/mol	logS: -1.3892	SlogP: 0.7143	Reactive groups: 0

Topological Properties
Globularity: 0.0768721	Sterimol/B1: 2.32871	Sterimol/B2: 3.20105	Sterimol/B3: 4.81702
Sterimol/B4: 7.04126	Sterimol/L: 16.7535

Surface and Volume Properties
Accessible surface: 594.101	Positive charged surface: 487.363	Negative charged surface: 106.738	Volume: 322.25
Hydrophobic surface: 435.594	Hydrophilic surface: 158.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.