MMsINC Database Search


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MMsINC code: MMs01927398

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

OCCN1CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C

InChI:

InChI=1/C17H21N5O/c1-12-2-3-13-14(10-12)20-16-15(13)18-11-19-17(16)22-6-4-21(5-7-22)8-9-23/h2-3,10-11,20,23H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.016 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -2.9499	SlogP: 1.53382	Reactive groups: 0

Topological Properties
Globularity: 0.0421395	Sterimol/B1: 2.16599	Sterimol/B2: 3.26928	Sterimol/B3: 4.05148
Sterimol/B4: 8.57015	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 565.516	Positive charged surface: 427.289	Negative charged surface: 133.214	Volume: 302
Hydrophobic surface: 424.93	Hydrophilic surface: 140.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01927399
IBS-ZINC05176141